REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jcn_1_A DATA FIRST_RESID 10 DATA SEQUENCE TGYVPEDGLT AQQLFASADD LTYNDFLILP GFIDFIADEV DLTSALTRKI DATA SEQUENCE TLKTPLISSP MDTVTEADMA IAMALMGGIG FIHHNCTPEF QANEVRKVKN DATA SEQUENCE FEQGFITDPV VLSPXXXXXX XXXXXXXXXX XGIPITEXXX XXXXXVGIVT DATA SEQUENCE SRDIDXXXXX XXXXXXXXXX XPRIELVVAP AGVTLKEANE ILQRSKKGKL DATA SEQUENCE PIVNDCDELV XXXXRTDLKK NRDYPLASKD SQKQLLCGAA VGTREDDKYR DATA SEQUENCE LDLLTQAGVD VIVLDSSQGN SVYQIAMVHY IKQKYPHLQV IGGNVVTAAQ DATA SEQUENCE AKNLIDAGVD GLRVGMGCGS ICITQEVMAC GRPQGTAVYK VAEYARRFGV DATA SEQUENCE PIIADGGIQT VGHVVKALAL GASTVMMGSL LAATTEAPGE XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX KGSIQKFVPY DATA SEQUENCE LIAGIQHGCQ DIGARSLSVL RSMMYSGELK FEKRTMSAQI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.745 174.700 0.074 0.000 1.109 10 T CA 0.000 62.112 62.100 0.021 0.000 1.349 10 T CB 0.000 68.903 68.868 0.057 0.000 0.612 11 G N 1.147 110.004 108.800 0.095 0.000 2.404 11 G HA2 0.356 4.317 3.960 0.002 0.000 0.214 11 G HA3 0.356 4.317 3.960 0.002 0.000 0.214 11 G C 0.249 175.391 174.900 0.403 0.000 1.189 11 G CA 1.638 46.886 45.100 0.246 0.000 0.789 11 G HN 0.701 nan 8.290 nan 0.000 0.533 12 Y N -4.625 115.676 120.300 0.002 0.000 2.889 12 Y HA 0.504 5.055 4.550 0.002 0.000 0.379 12 Y C -0.007 175.891 175.900 -0.005 0.000 1.179 12 Y CA -1.133 56.967 58.100 -0.000 0.000 1.178 12 Y CB 0.423 38.886 38.460 0.005 0.000 1.460 12 Y HN -0.094 nan 8.280 nan 0.000 0.472 13 V N -0.340 119.601 119.914 0.045 0.000 2.721 13 V HA 0.254 4.376 4.120 0.002 0.000 0.236 13 V C -1.283 174.831 176.094 0.032 0.000 1.116 13 V CA 0.815 63.088 62.300 -0.045 0.000 1.148 13 V CB -1.393 30.424 31.823 -0.012 0.000 0.886 13 V HN 0.753 nan 8.190 nan 0.000 0.490 14 P HA 0.188 nan 4.420 nan 0.000 0.290 14 P C -0.409 177.065 177.300 0.290 0.000 1.352 14 P CA 0.045 63.235 63.100 0.150 0.000 0.784 14 P CB 0.123 31.880 31.700 0.096 0.000 1.871 15 E N 0.002 120.309 120.200 0.177 0.000 2.102 15 E HA 0.214 4.565 4.350 0.002 0.000 0.263 15 E C -0.535 176.026 176.600 -0.066 0.000 0.894 15 E CA -0.233 56.220 56.400 0.088 0.000 0.746 15 E CB 0.032 29.753 29.700 0.036 0.000 1.129 15 E HN 0.082 nan 8.360 nan 0.000 0.416 16 D N 2.156 122.321 120.400 -0.391 0.000 2.018 16 D HA 0.384 5.026 4.640 0.002 0.000 0.296 16 D C 0.795 176.931 176.300 -0.272 0.000 1.100 16 D CA 1.002 54.760 54.000 -0.404 0.000 0.986 16 D CB 0.118 40.457 40.800 -0.767 0.000 1.127 16 D HN 0.502 nan 8.370 nan 0.000 0.421 17 G N -1.074 107.566 108.800 -0.266 0.000 3.310 17 G HA2 0.561 4.522 3.960 0.002 0.000 0.176 17 G HA3 0.561 4.522 3.960 0.002 0.000 0.176 17 G C -0.961 173.862 174.900 -0.128 0.000 1.307 17 G CA -0.407 44.612 45.100 -0.136 0.000 0.935 17 G HN 0.328 nan 8.290 nan 0.000 0.628 18 L N 0.845 122.042 121.223 -0.044 0.000 2.354 18 L HA 0.455 4.796 4.340 0.002 0.000 0.269 18 L C 0.668 177.577 176.870 0.065 0.000 1.005 18 L CA -0.951 53.870 54.840 -0.030 0.000 0.819 18 L CB 2.283 44.301 42.059 -0.069 0.000 1.311 18 L HN 0.684 nan 8.230 nan 0.000 0.423 19 T N -1.516 113.067 114.554 0.049 0.000 2.788 19 T HA 0.342 4.694 4.350 0.002 0.000 0.287 19 T C 1.154 175.877 174.700 0.040 0.000 1.007 19 T CA -0.008 62.171 62.100 0.131 0.000 1.005 19 T CB 1.550 70.482 68.868 0.108 0.000 1.012 19 T HN 0.662 nan 8.240 nan 0.000 0.530 20 A N 0.770 123.623 122.820 0.055 0.000 1.933 20 A HA -0.113 4.209 4.320 0.002 0.000 0.218 20 A C 2.458 179.949 177.584 -0.155 0.000 1.175 20 A CA 1.683 53.574 52.037 -0.244 0.000 0.628 20 A CB -1.073 17.807 19.000 -0.199 0.000 0.814 20 A HN 1.006 nan 8.150 nan 0.000 0.444 21 Q N -0.805 119.020 119.800 0.040 0.000 2.291 21 Q HA -0.171 4.170 4.340 0.002 0.000 0.205 21 Q C 1.784 177.797 176.000 0.021 0.000 0.970 21 Q CA 1.522 57.394 55.803 0.115 0.000 0.876 21 Q CB -0.282 28.565 28.738 0.181 0.000 0.935 21 Q HN 0.779 nan 8.270 nan 0.000 0.455 22 Q N 0.414 120.187 119.800 -0.044 0.000 2.061 22 Q HA -0.018 4.324 4.340 0.002 0.000 0.195 22 Q C 2.139 178.031 176.000 -0.180 0.000 0.967 22 Q CA 0.886 56.644 55.803 -0.075 0.000 0.829 22 Q CB -0.053 28.649 28.738 -0.061 0.000 0.900 22 Q HN 0.323 nan 8.270 nan 0.000 0.450 23 L N 0.247 121.272 121.223 -0.331 0.000 1.990 23 L HA -0.168 4.173 4.340 0.002 0.000 0.213 23 L C 1.339 177.787 176.870 -0.703 0.000 1.072 23 L CA 1.786 56.269 54.840 -0.594 0.000 0.755 23 L CB -0.294 41.184 42.059 -0.969 0.000 0.889 23 L HN 0.130 nan 8.230 nan 0.000 0.432 24 F N -0.632 119.055 119.950 -0.439 0.000 2.695 24 F HA 0.256 4.784 4.527 0.002 0.000 0.301 24 F C 1.606 177.316 175.800 -0.150 0.000 1.182 24 F CA 0.399 58.181 58.000 -0.363 0.000 1.412 24 F CB -0.493 38.119 39.000 -0.647 0.000 1.056 24 F HN 0.187 nan 8.300 nan 0.000 0.522 25 A N -1.763 121.033 122.820 -0.040 0.000 2.551 25 A HA 0.242 4.564 4.320 0.002 0.000 0.252 25 A C 1.687 179.255 177.584 -0.027 0.000 1.199 25 A CA -0.001 52.041 52.037 0.009 0.000 0.972 25 A CB -0.209 18.805 19.000 0.024 0.000 1.153 25 A HN 0.161 nan 8.150 nan 0.000 0.559 26 S N 0.173 115.826 115.700 -0.078 0.000 2.172 26 S HA 0.201 4.672 4.470 0.002 0.000 0.183 26 S C 1.570 176.147 174.600 -0.038 0.000 1.393 26 S CA 1.356 59.514 58.200 -0.071 0.000 2.441 26 S CB -0.139 62.997 63.200 -0.107 0.000 0.372 26 S HN 1.228 nan 8.310 nan 0.000 0.349 27 A N -0.340 122.457 122.820 -0.037 0.000 2.733 27 A HA 0.390 4.711 4.320 0.002 0.000 0.232 27 A C -1.003 176.573 177.584 -0.015 0.000 1.251 27 A CA -0.308 51.718 52.037 -0.018 0.000 1.015 27 A CB 0.404 19.395 19.000 -0.016 0.000 1.291 27 A HN 0.434 nan 8.150 nan 0.000 0.595 28 D N 0.242 120.627 120.400 -0.025 0.000 2.481 28 D HA 0.482 5.124 4.640 0.002 0.000 0.244 28 D C -1.314 174.982 176.300 -0.007 0.000 1.057 28 D CA -0.172 53.818 54.000 -0.016 0.000 0.848 28 D CB 1.447 42.234 40.800 -0.023 0.000 1.388 28 D HN 0.134 nan 8.370 nan 0.000 0.475 29 D N 0.325 120.732 120.400 0.011 0.000 2.345 29 D HA 0.330 4.971 4.640 0.002 0.000 0.247 29 D C -0.782 175.539 176.300 0.035 0.000 1.108 29 D CA -0.139 53.883 54.000 0.036 0.000 0.894 29 D CB 0.604 41.420 40.800 0.026 0.000 1.203 29 D HN -0.002 nan 8.370 nan 0.000 0.430 30 L N 2.113 123.384 121.223 0.080 0.000 2.334 30 L HA 0.479 4.821 4.340 0.002 0.000 0.272 30 L C 0.607 177.539 176.870 0.103 0.000 1.020 30 L CA -0.376 54.527 54.840 0.105 0.000 0.812 30 L CB 1.841 43.970 42.059 0.117 0.000 1.264 30 L HN 0.349 nan 8.230 nan 0.000 0.439 31 T N 0.207 114.813 114.554 0.088 0.000 2.952 31 T HA 0.279 4.630 4.350 0.002 0.000 0.286 31 T C 0.872 175.612 174.700 0.067 0.000 1.024 31 T CA -0.149 61.930 62.100 -0.036 0.000 1.029 31 T CB 0.638 69.481 68.868 -0.042 0.000 1.094 31 T HN 0.328 nan 8.240 nan 0.000 0.515 32 Y N 1.194 121.476 120.300 -0.031 0.000 2.256 32 Y HA -0.071 4.481 4.550 0.002 0.000 0.288 32 Y C 2.414 178.144 175.900 -0.284 0.000 1.155 32 Y CA 0.939 58.926 58.100 -0.189 0.000 1.203 32 Y CB -0.378 37.816 38.460 -0.444 0.000 0.980 32 Y HN 0.491 nan 8.280 nan 0.000 0.530 33 N N -0.059 118.652 118.700 0.018 0.000 2.461 33 N HA -0.089 4.652 4.740 0.002 0.000 0.188 33 N C 0.618 176.120 175.510 -0.014 0.000 1.134 33 N CA 0.636 53.700 53.050 0.023 0.000 0.878 33 N CB -0.132 38.407 38.487 0.086 0.000 0.972 33 N HN 0.422 nan 8.380 nan 0.000 0.456 34 D N 0.016 120.431 120.400 0.025 0.000 2.355 34 D HA 0.020 4.662 4.640 0.002 0.000 0.218 34 D C 0.364 176.774 176.300 0.184 0.000 1.004 34 D CA 0.408 54.473 54.000 0.108 0.000 0.880 34 D CB 0.281 41.177 40.800 0.160 0.000 0.911 34 D HN 0.315 nan 8.370 nan 0.000 0.528 35 F N -1.441 118.546 119.950 0.062 0.000 2.745 35 F HA 0.575 5.104 4.527 0.003 0.000 0.316 35 F C -1.757 174.117 175.800 0.123 0.000 1.155 35 F CA -1.358 56.680 58.000 0.064 0.000 0.937 35 F CB 1.079 40.093 39.000 0.022 0.000 1.361 35 F HN -0.390 nan 8.300 nan 0.000 0.472 36 L N 1.873 123.261 121.223 0.273 0.000 2.350 36 L HA 0.606 4.947 4.340 0.002 0.000 0.260 36 L C -0.962 176.109 176.870 0.336 0.000 1.015 36 L CA -1.063 53.876 54.840 0.165 0.000 0.821 36 L CB 2.526 44.632 42.059 0.078 0.000 1.370 36 L HN 0.600 nan 8.230 nan 0.000 0.416 37 I N 2.207 122.883 120.570 0.175 0.000 2.359 37 I HA 0.223 4.394 4.170 0.002 0.000 0.294 37 I C -0.643 175.431 176.117 -0.073 0.000 0.987 37 I CA -0.849 60.437 61.300 -0.023 0.000 1.225 37 I CB 1.641 39.593 38.000 -0.079 0.000 1.366 37 I HN 0.201 nan 8.210 nan 0.000 0.466 38 L N 8.817 129.955 121.223 -0.142 0.000 2.367 38 L HA 0.331 4.672 4.340 0.002 0.000 0.275 38 L C -1.692 175.132 176.870 -0.078 0.000 1.129 38 L CA -1.757 53.033 54.840 -0.083 0.000 0.839 38 L CB -0.374 41.635 42.059 -0.082 0.000 1.133 38 L HN 0.384 nan 8.230 nan 0.000 0.453 39 P HA 0.270 nan 4.420 nan 0.000 0.272 39 P C -0.255 177.048 177.300 0.005 0.000 1.240 39 P CA -0.232 62.855 63.100 -0.020 0.000 0.791 39 P CB 1.372 33.064 31.700 -0.014 0.000 0.978 40 G N 0.101 108.915 108.800 0.024 0.000 3.356 40 G HA2 0.442 4.404 3.960 0.002 0.000 0.178 40 G HA3 0.442 4.404 3.960 0.002 0.000 0.178 40 G C -1.576 173.404 174.900 0.135 0.000 1.130 40 G CA -0.379 44.769 45.100 0.080 0.000 0.800 40 G HN 0.465 nan 8.290 nan 0.000 0.669 41 F N 1.104 121.049 119.950 -0.008 0.000 2.436 41 F HA 0.713 5.242 4.527 0.002 0.000 0.340 41 F C -0.429 175.328 175.800 -0.072 0.000 1.113 41 F CA -1.605 56.379 58.000 -0.027 0.000 1.022 41 F CB 1.234 40.235 39.000 0.001 0.000 1.128 41 F HN 0.119 nan 8.300 nan 0.000 0.466 42 I N 6.327 126.373 120.570 -0.874 0.000 2.339 42 I HA 0.264 4.435 4.170 0.002 0.000 0.290 42 I C -0.736 174.692 176.117 -1.149 0.000 0.994 42 I CA -0.391 60.337 61.300 -0.953 0.000 1.191 42 I CB 1.404 38.994 38.000 -0.684 0.000 1.343 42 I HN 0.567 nan 8.210 nan 0.000 0.458 43 D N 6.355 126.244 120.400 -0.851 0.000 2.760 43 D HA 0.171 4.813 4.640 0.002 0.000 0.314 43 D C -0.564 175.680 176.300 -0.094 0.000 1.464 43 D CA -0.170 53.580 54.000 -0.418 0.000 0.797 43 D CB 0.033 40.733 40.800 -0.167 0.000 1.149 43 D HN 0.316 nan 8.370 nan 0.000 0.455 44 F N -0.907 118.935 119.950 -0.180 0.000 2.741 44 F HA 0.584 5.113 4.527 0.002 0.000 0.313 44 F C -0.815 174.905 175.800 -0.133 0.000 1.153 44 F CA -1.785 56.142 58.000 -0.122 0.000 0.931 44 F CB 0.725 39.667 39.000 -0.096 0.000 1.335 44 F HN -0.133 nan 8.300 nan 0.000 0.460 45 I N 0.563 121.201 120.570 0.113 0.000 2.577 45 I HA 0.737 4.908 4.170 0.002 0.000 0.300 45 I C 1.000 177.155 176.117 0.064 0.000 0.990 45 I CA -0.546 60.750 61.300 -0.007 0.000 1.283 45 I CB 1.686 39.682 38.000 -0.006 0.000 1.411 45 I HN 0.947 nan 8.210 nan 0.000 0.515 46 A N 3.512 126.260 122.820 -0.120 0.000 1.940 46 A HA -0.217 4.105 4.320 0.002 0.000 0.219 46 A C 1.765 179.328 177.584 -0.036 0.000 1.176 46 A CA 1.911 53.849 52.037 -0.164 0.000 0.631 46 A CB -0.920 17.697 19.000 -0.639 0.000 0.814 46 A HN 0.956 nan 8.150 nan 0.000 0.446 47 D N -0.280 120.109 120.400 -0.017 0.000 2.392 47 D HA -0.134 4.507 4.640 0.002 0.000 0.228 47 D C 1.143 177.449 176.300 0.010 0.000 1.003 47 D CA 0.987 54.992 54.000 0.008 0.000 0.917 47 D CB -0.412 40.397 40.800 0.014 0.000 0.890 47 D HN 0.664 nan 8.370 nan 0.000 0.532 48 E N 0.064 120.280 120.200 0.026 0.000 2.447 48 E HA 0.075 4.427 4.350 0.002 0.000 0.195 48 E C 0.151 176.713 176.600 -0.063 0.000 1.028 48 E CA -0.151 56.247 56.400 -0.005 0.000 0.876 48 E CB 0.958 30.671 29.700 0.022 0.000 0.885 48 E HN 0.081 nan 8.360 nan 0.000 0.500 49 V N 2.613 122.505 119.914 -0.038 0.000 2.521 49 V HA -0.021 4.100 4.120 0.002 0.000 0.286 49 V C 0.059 176.121 176.094 -0.053 0.000 1.034 49 V CA -0.081 62.175 62.300 -0.073 0.000 1.045 49 V CB 0.829 32.647 31.823 -0.008 0.000 0.974 49 V HN 0.072 nan 8.190 nan 0.000 0.480 50 D N 4.523 124.882 120.400 -0.070 0.000 2.280 50 D HA 0.283 4.924 4.640 0.002 0.000 0.243 50 D C 0.364 176.647 176.300 -0.028 0.000 1.129 50 D CA -0.192 53.782 54.000 -0.044 0.000 0.848 50 D CB 1.290 42.059 40.800 -0.051 0.000 1.107 50 D HN 0.438 nan 8.370 nan 0.000 0.471 51 L N 3.065 124.280 121.223 -0.014 0.000 2.741 51 L HA 0.163 4.505 4.340 0.002 0.000 0.237 51 L C 0.542 177.413 176.870 0.002 0.000 1.178 51 L CA -0.234 54.604 54.840 -0.005 0.000 0.973 51 L CB -0.057 41.999 42.059 -0.004 0.000 1.255 51 L HN 0.292 nan 8.230 nan 0.000 0.498 52 T N 0.656 115.211 114.554 0.001 0.000 2.908 52 T HA 0.146 4.497 4.350 0.002 0.000 0.301 52 T C 0.388 175.096 174.700 0.014 0.000 1.019 52 T CA 0.425 62.529 62.100 0.007 0.000 1.152 52 T CB 0.617 69.486 68.868 0.003 0.000 0.966 52 T HN 0.195 nan 8.240 nan 0.000 0.540 53 S N 1.242 116.954 115.700 0.020 0.000 2.546 53 S HA 0.672 5.143 4.470 0.002 0.000 0.274 53 S C -0.358 174.261 174.600 0.033 0.000 1.121 53 S CA -1.021 57.196 58.200 0.029 0.000 0.887 53 S CB 1.879 65.099 63.200 0.033 0.000 1.094 53 S HN 0.930 nan 8.310 nan 0.000 0.474 54 A N 1.574 124.417 122.820 0.037 0.000 2.309 54 A HA 0.558 4.880 4.320 0.002 0.000 0.290 54 A C 0.709 178.324 177.584 0.052 0.000 1.206 54 A CA -0.423 51.638 52.037 0.040 0.000 0.850 54 A CB 0.023 19.045 19.000 0.038 0.000 1.118 54 A HN 0.844 nan 8.150 nan 0.000 0.523 55 L N 3.181 124.439 121.223 0.058 0.000 2.202 55 L HA 0.187 4.528 4.340 0.002 0.000 0.205 55 L C 1.171 178.091 176.870 0.083 0.000 1.083 55 L CA 2.388 57.277 54.840 0.082 0.000 0.790 55 L CB -0.106 42.012 42.059 0.099 0.000 0.942 55 L HN 0.901 nan 8.230 nan 0.000 0.452 56 T N -5.588 109.007 114.554 0.069 0.000 2.671 56 T HA 0.297 4.648 4.350 0.002 0.000 0.300 56 T C 0.881 175.611 174.700 0.050 0.000 1.238 56 T CA -0.605 61.534 62.100 0.064 0.000 1.020 56 T CB 0.928 69.840 68.868 0.074 0.000 1.503 56 T HN 0.015 nan 8.240 nan 0.000 0.497 57 R N 0.436 120.965 120.500 0.047 0.000 2.117 57 R HA -0.016 4.325 4.340 0.002 0.000 0.243 57 R C 1.648 177.967 176.300 0.033 0.000 1.143 57 R CA 1.661 57.785 56.100 0.039 0.000 0.968 57 R CB -0.199 30.126 30.300 0.041 0.000 0.863 57 R HN 0.559 nan 8.270 nan 0.000 0.444 58 K N -0.678 119.743 120.400 0.034 0.000 2.374 58 K HA 0.215 4.536 4.320 0.002 0.000 0.202 58 K C -0.232 176.380 176.600 0.022 0.000 1.040 58 K CA -0.035 56.267 56.287 0.025 0.000 1.085 58 K CB 1.106 33.621 32.500 0.025 0.000 0.873 58 K HN -0.009 nan 8.250 nan 0.000 0.539 59 I N 2.132 122.719 120.570 0.028 0.000 2.362 59 I HA 0.208 4.379 4.170 0.002 0.000 0.289 59 I C -0.172 175.961 176.117 0.025 0.000 0.994 59 I CA -0.182 61.131 61.300 0.023 0.000 1.158 59 I CB 1.458 39.474 38.000 0.027 0.000 1.315 59 I HN -0.127 nan 8.210 nan 0.000 0.451 60 T N 7.231 121.795 114.554 0.017 0.000 2.841 60 T HA 0.757 5.108 4.350 0.002 0.000 0.283 60 T C -0.013 174.696 174.700 0.015 0.000 1.000 60 T CA -0.541 61.570 62.100 0.018 0.000 0.977 60 T CB 2.090 70.966 68.868 0.014 0.000 0.979 60 T HN 0.267 nan 8.240 nan 0.000 0.446 61 L N 2.053 123.287 121.223 0.019 0.000 2.323 61 L HA 0.575 4.916 4.340 0.002 0.000 0.265 61 L C 1.155 178.034 176.870 0.015 0.000 1.012 61 L CA -1.245 53.604 54.840 0.016 0.000 0.820 61 L CB 1.348 43.419 42.059 0.021 0.000 1.334 61 L HN 0.385 nan 8.230 nan 0.000 0.427 62 K N 0.156 120.565 120.400 0.014 0.000 2.228 62 K HA 0.038 4.359 4.320 0.002 0.000 0.202 62 K C 0.722 177.330 176.600 0.013 0.000 1.051 62 K CA 0.713 57.009 56.287 0.014 0.000 0.960 62 K CB 0.004 32.515 32.500 0.018 0.000 0.743 62 K HN 0.849 nan 8.250 nan 0.000 0.458 63 T N -1.769 112.794 114.554 0.015 0.000 2.916 63 T HA 0.385 4.736 4.350 0.002 0.000 0.292 63 T C -2.618 172.095 174.700 0.021 0.000 1.064 63 T CA -1.871 60.237 62.100 0.013 0.000 1.011 63 T CB 2.905 71.780 68.868 0.011 0.000 1.152 63 T HN -0.196 nan 8.240 nan 0.000 0.510 64 P HA 0.322 nan 4.420 nan 0.000 0.259 64 P C -0.334 176.992 177.300 0.042 0.000 1.530 64 P CA -0.306 62.814 63.100 0.033 0.000 1.022 64 P CB -0.071 31.646 31.700 0.028 0.000 1.514 65 L N 1.718 122.965 121.223 0.040 0.000 2.276 65 L HA 0.503 4.844 4.340 0.002 0.000 0.286 65 L C 0.673 177.590 176.870 0.078 0.000 1.061 65 L CA -0.751 54.120 54.840 0.052 0.000 0.807 65 L CB 1.294 43.376 42.059 0.037 0.000 1.177 65 L HN -0.024 nan 8.230 nan 0.000 0.429 66 I N 1.544 122.175 120.570 0.103 0.000 2.569 66 I HA 0.487 4.659 4.170 0.002 0.000 0.290 66 I C -0.031 176.177 176.117 0.152 0.000 1.088 66 I CA -0.374 61.017 61.300 0.152 0.000 1.047 66 I CB 2.282 40.419 38.000 0.229 0.000 1.237 66 I HN 0.660 nan 8.210 nan 0.000 0.421 67 S N 4.572 120.372 115.700 0.166 0.000 2.584 67 S HA 0.334 4.805 4.470 0.002 0.000 0.273 67 S C 0.097 174.798 174.600 0.169 0.000 1.311 67 S CA -0.515 57.773 58.200 0.146 0.000 1.034 67 S CB 1.525 64.796 63.200 0.119 0.000 0.939 67 S HN 0.763 nan 8.310 nan 0.000 0.513 68 S N 2.566 118.334 115.700 0.114 0.000 2.565 68 S HA 0.354 4.826 4.470 0.002 0.000 0.276 68 S C -2.248 172.415 174.600 0.104 0.000 1.326 68 S CA -1.670 56.578 58.200 0.080 0.000 1.045 68 S CB 0.219 63.449 63.200 0.050 0.000 0.918 68 S HN 0.699 nan 8.310 nan 0.000 0.505 69 P HA 0.168 nan 4.420 nan 0.000 0.226 69 P C -0.915 176.457 177.300 0.120 0.000 1.783 69 P CA 0.087 63.260 63.100 0.121 0.000 0.980 69 P CB -0.477 31.250 31.700 0.045 0.000 1.967 70 M N 1.173 120.834 119.600 0.102 0.000 2.436 70 M HA 0.179 4.660 4.480 0.002 0.000 0.331 70 M C 1.151 177.397 176.300 -0.091 0.000 1.135 70 M CA -0.552 54.766 55.300 0.030 0.000 0.987 70 M CB 1.744 34.351 32.600 0.011 0.000 1.687 70 M HN -0.157 nan 8.290 nan 0.000 0.445 71 D N -1.001 119.204 120.400 -0.326 0.000 2.378 71 D HA -0.125 4.517 4.640 0.002 0.000 0.222 71 D C 1.091 177.219 176.300 -0.286 0.000 0.980 71 D CA 1.127 54.689 54.000 -0.729 0.000 0.907 71 D CB -0.375 40.016 40.800 -0.682 0.000 0.899 71 D HN 0.690 nan 8.370 nan 0.000 0.527 72 T N -3.474 111.000 114.554 -0.133 0.000 3.134 72 T HA 0.366 4.717 4.350 0.002 0.000 0.260 72 T C 1.132 175.820 174.700 -0.020 0.000 1.027 72 T CA -0.217 61.846 62.100 -0.061 0.000 0.913 72 T CB 0.376 69.218 68.868 -0.043 0.000 1.046 72 T HN 0.080 nan 8.240 nan 0.000 0.553 73 V N -0.179 119.735 119.914 -0.000 0.000 3.177 73 V HA 0.293 4.414 4.120 0.002 0.000 0.219 73 V C 0.426 176.565 176.094 0.075 0.000 1.344 73 V CA 0.132 62.455 62.300 0.038 0.000 1.324 73 V CB 0.652 32.504 31.823 0.048 0.000 1.165 73 V HN 0.429 nan 8.190 nan 0.000 0.510 74 T N 1.777 116.407 114.554 0.126 0.000 2.815 74 T HA 0.673 5.024 4.350 0.002 0.000 0.289 74 T C -0.588 174.248 174.700 0.226 0.000 1.000 74 T CA -0.199 61.993 62.100 0.153 0.000 0.958 74 T CB 2.232 71.191 68.868 0.151 0.000 0.944 74 T HN 0.329 nan 8.240 nan 0.000 0.442 75 E N 0.656 120.944 120.200 0.146 0.000 2.437 75 E HA 0.683 5.034 4.350 0.002 0.000 0.253 75 E C 1.331 177.944 176.600 0.021 0.000 0.905 75 E CA -0.905 55.568 56.400 0.122 0.000 0.871 75 E CB 1.143 30.956 29.700 0.188 0.000 1.649 75 E HN 0.440 nan 8.360 nan 0.000 0.422 76 A N 0.676 123.481 122.820 -0.025 0.000 1.896 76 A HA -0.328 3.993 4.320 0.002 0.000 0.220 76 A C 1.350 178.894 177.584 -0.067 0.000 1.206 76 A CA 2.873 54.872 52.037 -0.063 0.000 0.647 76 A CB -1.227 17.731 19.000 -0.071 0.000 0.828 76 A HN 0.663 nan 8.150 nan 0.000 0.455 77 D N -0.857 119.523 120.400 -0.034 0.000 2.137 77 D HA -0.260 4.381 4.640 0.002 0.000 0.189 77 D C 1.781 178.042 176.300 -0.064 0.000 0.998 77 D CA 1.965 55.939 54.000 -0.043 0.000 0.839 77 D CB -0.533 40.266 40.800 -0.001 0.000 0.962 77 D HN 0.432 nan 8.370 nan 0.000 0.446 78 M N 0.830 120.415 119.600 -0.025 0.000 2.080 78 M HA -0.084 4.398 4.480 0.002 0.000 0.260 78 M C 1.957 178.228 176.300 -0.049 0.000 1.068 78 M CA 1.828 57.118 55.300 -0.016 0.000 1.109 78 M CB -0.659 31.957 32.600 0.027 0.000 1.342 78 M HN 0.060 nan 8.290 nan 0.000 0.405 79 A N 0.011 122.794 122.820 -0.061 0.000 1.908 79 A HA -0.157 4.165 4.320 0.002 0.000 0.218 79 A C 2.230 179.718 177.584 -0.158 0.000 1.181 79 A CA 2.139 54.117 52.037 -0.098 0.000 0.627 79 A CB -1.168 17.769 19.000 -0.105 0.000 0.818 79 A HN 0.625 nan 8.150 nan 0.000 0.445 80 I N -0.414 120.026 120.570 -0.216 0.000 2.142 80 I HA -0.283 3.888 4.170 0.002 0.000 0.240 80 I C 3.033 178.936 176.117 -0.357 0.000 1.078 80 I CA 1.105 62.182 61.300 -0.370 0.000 1.343 80 I CB -0.438 37.214 38.000 -0.580 0.000 1.046 80 I HN 0.367 nan 8.210 nan 0.000 0.405 81 A N 0.269 122.931 122.820 -0.263 0.000 1.865 81 A HA -0.293 4.029 4.320 0.002 0.000 0.217 81 A C 2.279 179.786 177.584 -0.128 0.000 1.191 81 A CA 2.044 53.969 52.037 -0.187 0.000 0.623 81 A CB -0.690 18.256 19.000 -0.090 0.000 0.826 81 A HN 0.346 nan 8.150 nan 0.000 0.444 82 M N 0.015 119.564 119.600 -0.085 0.000 2.106 82 M HA -0.119 4.363 4.480 0.002 0.000 0.259 82 M C 2.190 178.449 176.300 -0.069 0.000 1.068 82 M CA 1.665 56.939 55.300 -0.042 0.000 1.100 82 M CB -0.739 31.850 32.600 -0.018 0.000 1.351 82 M HN 0.433 nan 8.290 nan 0.000 0.404 83 A N -0.973 121.775 122.820 -0.121 0.000 1.968 83 A HA -0.044 4.277 4.320 0.002 0.000 0.217 83 A C 2.128 179.633 177.584 -0.131 0.000 1.169 83 A CA 1.181 53.146 52.037 -0.121 0.000 0.638 83 A CB -0.874 18.038 19.000 -0.146 0.000 0.812 83 A HN 0.521 nan 8.150 nan 0.000 0.446 84 L N -1.530 119.561 121.223 -0.219 0.000 2.291 84 L HA -0.025 4.316 4.340 0.002 0.000 0.214 84 L C 2.198 179.018 176.870 -0.084 0.000 1.120 84 L CA 0.725 55.383 54.840 -0.303 0.000 0.799 84 L CB -0.199 41.416 42.059 -0.739 0.000 0.925 84 L HN 0.348 nan 8.230 nan 0.000 0.446 85 M N -0.298 119.286 119.600 -0.027 0.000 2.453 85 M HA 0.240 4.721 4.480 0.002 0.000 0.239 85 M C 1.104 177.429 176.300 0.041 0.000 1.151 85 M CA 0.022 55.358 55.300 0.059 0.000 0.989 85 M CB -0.720 31.919 32.600 0.065 0.000 1.548 85 M HN 0.200 nan 8.290 nan 0.000 0.479 86 G N -1.148 107.664 108.800 0.019 0.000 2.195 86 G HA2 -0.158 3.803 3.960 0.002 0.000 0.224 86 G HA3 -0.158 3.803 3.960 0.002 0.000 0.224 86 G C 0.466 175.372 174.900 0.009 0.000 0.990 86 G CA -0.030 45.080 45.100 0.018 0.000 0.639 86 G HN 0.799 nan 8.290 nan 0.000 0.514 87 G N -0.856 107.946 108.800 0.003 0.000 3.039 87 G HA2 0.829 4.791 3.960 0.002 0.000 0.159 87 G HA3 0.829 4.791 3.960 0.002 0.000 0.159 87 G C -0.556 174.337 174.900 -0.011 0.000 1.284 87 G CA -0.204 44.903 45.100 0.011 0.000 0.996 87 G HN 1.167 nan 8.290 nan 0.000 0.592 88 I N -1.610 118.959 120.570 -0.001 0.000 2.882 88 I HA 0.608 4.779 4.170 0.002 0.000 0.298 88 I C -0.670 175.433 176.117 -0.023 0.000 1.462 88 I CA -0.796 60.469 61.300 -0.058 0.000 1.000 88 I CB 2.130 40.069 38.000 -0.103 0.000 1.340 88 I HN 0.818 nan 8.210 nan 0.000 0.462 89 G N 3.996 112.734 108.800 -0.103 0.000 2.481 89 G HA2 0.697 4.659 3.960 0.002 0.000 0.315 89 G HA3 0.697 4.659 3.960 0.002 0.000 0.315 89 G C -1.965 172.854 174.900 -0.135 0.000 1.231 89 G CA -0.378 44.716 45.100 -0.011 0.000 0.968 89 G HN 0.313 nan 8.290 nan 0.000 0.482 90 F N 1.416 121.364 119.950 -0.002 0.000 2.426 90 F HA 0.395 4.923 4.527 0.002 0.000 0.348 90 F C 0.388 176.188 175.800 -0.001 0.000 1.124 90 F CA -1.025 56.968 58.000 -0.012 0.000 1.008 90 F CB 1.790 40.780 39.000 -0.017 0.000 1.139 90 F HN 0.089 nan 8.300 nan 0.000 0.452 91 I N 4.742 125.363 120.570 0.085 0.000 2.517 91 I HA -0.014 4.158 4.170 0.002 0.000 0.285 91 I C 0.983 177.125 176.117 0.042 0.000 1.106 91 I CA -0.183 61.140 61.300 0.038 0.000 1.402 91 I CB -0.401 37.565 38.000 -0.057 0.000 1.399 91 I HN 0.621 nan 8.210 nan 0.000 0.535 92 H N 6.854 125.987 119.070 0.105 0.000 2.822 92 H HA 0.045 4.602 4.556 0.002 0.000 0.373 92 H C 0.073 175.515 175.328 0.190 0.000 1.223 92 H CA 0.057 56.166 56.048 0.102 0.000 1.436 92 H CB 0.233 30.069 29.762 0.123 0.000 1.439 92 H HN 0.783 nan 8.280 nan 0.000 0.618 93 H N 0.382 119.516 119.070 0.107 0.000 2.486 93 H HA 0.172 4.729 4.556 0.002 0.000 0.284 93 H C -0.062 175.352 175.328 0.144 0.000 1.103 93 H CA -0.618 55.462 56.048 0.054 0.000 1.089 93 H CB -0.075 29.719 29.762 0.054 0.000 1.603 93 H HN 0.548 nan 8.280 nan 0.000 0.557 94 N N 2.320 121.354 118.700 0.558 0.000 3.303 94 N HA 0.137 4.878 4.740 0.002 0.000 0.304 94 N C -0.814 174.815 175.510 0.199 0.000 1.302 94 N CA 0.288 53.517 53.050 0.297 0.000 1.213 94 N CB 0.010 38.647 38.487 0.249 0.000 1.481 94 N HN 0.597 nan 8.380 nan 0.000 0.546 95 C N -1.628 117.721 119.300 0.082 0.000 3.233 95 C HA 0.448 4.909 4.460 0.002 0.000 0.358 95 C C 0.404 175.413 174.990 0.031 0.000 1.461 95 C CA -1.026 57.979 59.018 -0.020 0.000 1.180 95 C CB 0.663 28.369 27.740 -0.056 0.000 1.604 95 C HN 0.420 nan 8.230 nan 0.000 0.437 96 T N -1.820 112.763 114.554 0.050 0.000 2.868 96 T HA 0.497 4.848 4.350 0.002 0.000 0.292 96 T C -1.829 172.951 174.700 0.134 0.000 1.028 96 T CA -0.569 61.587 62.100 0.094 0.000 1.059 96 T CB 0.654 69.584 68.868 0.104 0.000 0.991 96 T HN 0.581 nan 8.240 nan 0.000 0.531 97 P HA -0.075 nan 4.420 nan 0.000 0.215 97 P C 1.296 178.618 177.300 0.035 0.000 1.153 97 P CA 1.021 64.151 63.100 0.050 0.000 0.853 97 P CB 0.075 31.792 31.700 0.028 0.000 0.788 98 E N -1.515 118.741 120.200 0.092 0.000 2.051 98 E HA -0.167 4.185 4.350 0.002 0.000 0.192 98 E C 1.747 178.397 176.600 0.084 0.000 0.991 98 E CA 0.993 57.439 56.400 0.077 0.000 0.799 98 E CB -1.238 28.529 29.700 0.112 0.000 0.748 98 E HN 0.230 nan 8.360 nan 0.000 0.449 99 F N 1.467 121.416 119.950 -0.002 0.000 2.069 99 F HA -0.264 4.265 4.527 0.002 0.000 0.298 99 F C 2.482 178.259 175.800 -0.038 0.000 1.113 99 F CA 2.070 60.065 58.000 -0.009 0.000 1.214 99 F CB -0.207 38.795 39.000 0.003 0.000 0.978 99 F HN 0.016 nan 8.300 nan 0.000 0.474 100 Q N 0.220 120.100 119.800 0.133 0.000 2.084 100 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 100 Q C 2.288 178.220 176.000 -0.113 0.000 0.978 100 Q CA 1.659 57.452 55.803 -0.017 0.000 0.844 100 Q CB -0.431 28.325 28.738 0.029 0.000 0.898 100 Q HN 0.513 nan 8.270 nan 0.000 0.426 101 A N 0.863 123.631 122.820 -0.085 0.000 1.940 101 A HA -0.247 4.075 4.320 0.002 0.000 0.219 101 A C 1.798 179.308 177.584 -0.123 0.000 1.176 101 A CA 1.815 53.791 52.037 -0.101 0.000 0.631 101 A CB -0.888 18.056 19.000 -0.092 0.000 0.814 101 A HN 0.585 nan 8.150 nan 0.000 0.446 102 N N -0.452 118.156 118.700 -0.155 0.000 2.244 102 N HA -0.130 4.611 4.740 0.002 0.000 0.183 102 N C 1.617 176.993 175.510 -0.223 0.000 1.016 102 N CA 1.390 54.334 53.050 -0.177 0.000 0.866 102 N CB -0.108 38.262 38.487 -0.196 0.000 0.980 102 N HN 0.397 nan 8.380 nan 0.000 0.430 103 E N -0.079 119.939 120.200 -0.304 0.000 2.072 103 E HA -0.077 4.274 4.350 0.002 0.000 0.191 103 E C 2.063 178.567 176.600 -0.160 0.000 0.985 103 E CA 0.620 56.861 56.400 -0.265 0.000 0.801 103 E CB -0.407 29.116 29.700 -0.295 0.000 0.750 103 E HN 0.222 nan 8.360 nan 0.000 0.452 104 V N 1.498 121.326 119.914 -0.143 0.000 2.287 104 V HA -0.270 3.852 4.120 0.002 0.000 0.248 104 V C 2.635 178.673 176.094 -0.092 0.000 1.053 104 V CA 2.022 64.254 62.300 -0.113 0.000 1.027 104 V CB -0.554 31.205 31.823 -0.106 0.000 0.646 104 V HN 0.207 nan 8.190 nan 0.000 0.447 105 R N 0.206 120.653 120.500 -0.089 0.000 2.096 105 R HA -0.246 4.096 4.340 0.002 0.000 0.240 105 R C 2.425 178.697 176.300 -0.048 0.000 1.139 105 R CA 2.093 58.154 56.100 -0.065 0.000 0.952 105 R CB -0.231 30.030 30.300 -0.065 0.000 0.854 105 R HN 0.512 nan 8.270 nan 0.000 0.436 106 K N -0.424 119.943 120.400 -0.055 0.000 2.063 106 K HA -0.125 4.196 4.320 0.002 0.000 0.208 106 K C 2.033 178.643 176.600 0.016 0.000 1.048 106 K CA 1.678 57.956 56.287 -0.016 0.000 0.928 106 K CB -0.099 32.381 32.500 -0.034 0.000 0.713 106 K HN 0.064 nan 8.250 nan 0.000 0.442 107 V N 1.972 121.866 119.914 -0.033 0.000 2.307 107 V HA -0.221 3.900 4.120 0.002 0.000 0.245 107 V C 2.064 178.154 176.094 -0.007 0.000 1.045 107 V CA 1.598 63.871 62.300 -0.044 0.000 1.024 107 V CB -0.329 31.435 31.823 -0.097 0.000 0.651 107 V HN 0.238 nan 8.190 nan 0.000 0.449 108 K N 0.356 120.741 120.400 -0.025 0.000 2.211 108 K HA -0.062 4.259 4.320 0.002 0.000 0.203 108 K C 1.554 178.152 176.600 -0.004 0.000 1.050 108 K CA 1.145 57.419 56.287 -0.021 0.000 0.945 108 K CB -0.633 31.844 32.500 -0.039 0.000 0.732 108 K HN 0.583 nan 8.250 nan 0.000 0.451 109 N N -0.239 118.465 118.700 0.007 0.000 2.336 109 N HA 0.013 4.754 4.740 0.002 0.000 0.189 109 N C -0.055 175.451 175.510 -0.006 0.000 1.113 109 N CA -0.397 52.641 53.050 -0.019 0.000 0.858 109 N CB 0.119 38.587 38.487 -0.032 0.000 0.970 109 N HN -0.012 nan 8.380 nan 0.000 0.471 110 F N 2.298 122.201 119.950 -0.079 0.000 2.506 110 F HA 0.112 4.640 4.527 0.002 0.000 0.351 110 F C 0.211 175.967 175.800 -0.074 0.000 1.136 110 F CA 0.258 58.221 58.000 -0.062 0.000 1.298 110 F CB 0.648 39.612 39.000 -0.060 0.000 1.145 110 F HN -0.097 nan 8.300 nan 0.000 0.593 111 E N 3.816 123.500 120.200 -0.859 0.000 2.506 111 E HA 0.127 4.478 4.350 0.002 0.000 0.308 111 E C -1.537 174.702 176.600 -0.602 0.000 0.931 111 E CA -0.675 55.427 56.400 -0.498 0.000 0.800 111 E CB 0.896 30.358 29.700 -0.397 0.000 1.292 111 E HN 0.604 nan 8.360 nan 0.000 0.401 112 Q N 2.357 121.965 119.800 -0.319 0.000 2.349 112 Q HA 0.424 4.765 4.340 0.002 0.000 0.287 112 Q C 0.908 176.944 176.000 0.059 0.000 1.044 112 Q CA 0.492 56.232 55.803 -0.105 0.000 0.918 112 Q CB 0.650 29.498 28.738 0.183 0.000 1.242 112 Q HN 0.900 nan 8.270 nan 0.000 0.405 113 G N 1.265 110.065 108.800 0.001 0.000 2.213 113 G HA2 -0.249 3.712 3.960 0.002 0.000 0.236 113 G HA3 -0.249 3.712 3.960 0.002 0.000 0.236 113 G C -0.410 174.326 174.900 -0.274 0.000 0.991 113 G CA -0.117 44.923 45.100 -0.100 0.000 0.629 113 G HN 0.531 nan 8.290 nan 0.000 0.517 114 F N 0.857 120.700 119.950 -0.178 0.000 2.508 114 F HA 0.682 5.210 4.527 0.002 0.000 0.325 114 F C 0.866 176.577 175.800 -0.149 0.000 1.090 114 F CA -1.323 56.584 58.000 -0.155 0.000 0.945 114 F CB 1.337 40.231 39.000 -0.176 0.000 1.156 114 F HN -0.050 nan 8.300 nan 0.000 0.463 115 I N 2.768 123.383 120.570 0.074 0.000 2.517 115 I HA 0.006 4.177 4.170 0.002 0.000 0.285 115 I C 1.378 177.530 176.117 0.058 0.000 1.106 115 I CA 0.018 61.346 61.300 0.047 0.000 1.402 115 I CB 1.096 39.116 38.000 0.032 0.000 1.399 115 I HN 0.850 nan 8.210 nan 0.000 0.535 116 T N 1.908 116.500 114.554 0.063 0.000 2.607 116 T HA -0.177 4.174 4.350 0.002 0.000 0.267 116 T C 0.506 175.237 174.700 0.051 0.000 1.049 116 T CA 1.095 63.242 62.100 0.078 0.000 1.162 116 T CB -0.109 68.842 68.868 0.138 0.000 0.863 116 T HN 0.542 nan 8.240 nan 0.000 0.424 117 D N 2.601 123.029 120.400 0.046 0.000 2.389 117 D HA 0.369 5.011 4.640 0.002 0.000 0.256 117 D C -2.924 173.394 176.300 0.029 0.000 1.239 117 D CA -1.200 52.819 54.000 0.030 0.000 0.925 117 D CB 1.754 42.568 40.800 0.023 0.000 1.145 117 D HN 0.285 nan 8.370 nan 0.000 0.542 118 P HA 0.123 nan 4.420 nan 0.000 0.287 118 P C 0.127 177.439 177.300 0.020 0.000 1.307 118 P CA -0.481 62.634 63.100 0.024 0.000 0.777 118 P CB 1.032 32.748 31.700 0.027 0.000 0.883 119 V N 5.023 124.948 119.914 0.019 0.000 2.304 119 V HA -0.035 4.086 4.120 0.002 0.000 0.239 119 V C 0.684 176.787 176.094 0.015 0.000 1.201 119 V CA -0.018 62.292 62.300 0.017 0.000 1.254 119 V CB -0.479 31.355 31.823 0.018 0.000 1.335 119 V HN 0.297 nan 8.190 nan 0.000 0.491 120 V N 7.121 127.043 119.914 0.015 0.000 2.403 120 V HA 0.185 4.306 4.120 0.002 0.000 0.265 120 V C 0.415 176.517 176.094 0.012 0.000 1.034 120 V CA 0.166 62.474 62.300 0.013 0.000 1.036 120 V CB 0.052 31.883 31.823 0.013 0.000 1.032 120 V HN 0.758 nan 8.190 nan 0.000 0.478 121 L N 5.667 126.897 121.223 0.011 0.000 3.333 121 L HA -0.293 4.049 4.340 0.002 0.000 0.334 121 L C 0.933 177.810 176.870 0.011 0.000 1.110 121 L CA 1.963 56.809 54.840 0.010 0.000 1.246 121 L CB -0.637 41.427 42.059 0.010 0.000 1.205 121 L HN 0.791 nan 8.230 nan 0.000 0.505 122 S N -3.222 112.484 115.700 0.011 0.000 1.766 122 S HA 0.186 4.658 4.470 0.002 0.000 0.211 122 S C -1.785 172.822 174.600 0.011 0.000 0.790 122 S CA 0.064 58.271 58.200 0.012 0.000 1.562 122 S CB -0.965 62.243 63.200 0.012 0.000 1.003 122 S HN 0.937 nan 8.310 nan 0.000 0.425 142 I N -0.491 120.083 120.570 0.006 0.000 2.886 142 I HA 0.976 5.147 4.170 0.002 0.000 0.299 142 I C -1.784 174.337 176.117 0.006 0.000 1.044 142 I CA -1.152 60.153 61.300 0.007 0.000 1.310 142 I CB 0.805 38.810 38.000 0.009 0.000 1.441 142 I HN 0.945 nan 8.210 nan 0.000 0.578 143 P HA 0.898 nan 4.420 nan 0.000 0.287 143 P C -0.453 176.852 177.300 0.007 0.000 1.279 143 P CA 0.631 63.735 63.100 0.006 0.000 0.867 143 P CB 1.372 33.076 31.700 0.007 0.000 1.127 144 I N -1.572 119.002 120.570 0.006 0.000 3.076 144 I HA 0.952 5.124 4.170 0.002 0.000 0.313 144 I C 1.191 177.312 176.117 0.007 0.000 1.053 144 I CA -0.164 61.140 61.300 0.006 0.000 1.048 144 I CB 0.006 38.009 38.000 0.005 0.000 1.264 144 I HN 1.196 nan 8.210 nan 0.000 0.498 145 T N 0.955 115.513 114.554 0.007 0.000 3.245 145 T HA 0.496 4.847 4.350 0.002 0.000 0.434 145 T C 0.365 175.070 174.700 0.008 0.000 0.770 145 T CA 1.742 63.846 62.100 0.007 0.000 2.278 145 T CB -2.389 66.483 68.868 0.006 0.000 1.692 145 T HN 2.792 nan 8.240 nan 0.000 0.677 156 G N 3.053 111.855 108.800 0.003 0.000 2.321 156 G HA2 0.718 4.679 3.960 0.002 0.000 0.296 156 G HA3 0.718 4.679 3.960 0.002 0.000 0.296 156 G C -2.199 172.702 174.900 0.002 0.000 1.287 156 G CA 0.008 45.109 45.100 0.003 0.000 0.846 156 G HN 1.237 nan 8.290 nan 0.000 0.508 157 I N -0.505 120.066 120.570 0.002 0.000 2.743 157 I HA 0.530 4.701 4.170 0.002 0.000 0.292 157 I C -1.276 174.843 176.117 0.003 0.000 1.343 157 I CA -0.958 60.344 61.300 0.002 0.000 1.038 157 I CB 2.142 40.142 38.000 0.000 0.000 1.311 157 I HN 0.378 nan 8.210 nan 0.000 0.426 158 V N 6.196 126.112 119.914 0.003 0.000 2.217 158 V HA 0.223 4.344 4.120 0.002 0.000 0.264 158 V C 0.490 176.587 176.094 0.004 0.000 1.107 158 V CA -0.195 62.108 62.300 0.004 0.000 0.913 158 V CB 0.562 32.388 31.823 0.005 0.000 1.153 158 V HN 0.806 nan 8.190 nan 0.000 0.469 159 T N 1.691 116.246 114.554 0.002 0.000 2.882 159 T HA 0.091 4.442 4.350 0.002 0.000 0.287 159 T C 1.492 176.194 174.700 0.003 0.000 1.014 159 T CA 0.496 62.597 62.100 0.002 0.000 1.049 159 T CB 1.514 70.383 68.868 0.000 0.000 1.001 159 T HN 0.605 nan 8.240 nan 0.000 0.525 160 S N 1.794 117.495 115.700 0.003 0.000 2.528 160 S HA -0.067 4.405 4.470 0.002 0.000 0.244 160 S C 1.942 176.543 174.600 0.003 0.000 0.982 160 S CA 1.317 59.519 58.200 0.003 0.000 0.953 160 S CB -0.358 62.844 63.200 0.004 0.000 0.754 160 S HN 0.721 nan 8.310 nan 0.000 0.529 161 R N 0.391 120.893 120.500 0.002 0.000 2.090 161 R HA 0.077 4.418 4.340 0.002 0.000 0.219 161 R C 1.475 177.776 176.300 0.002 0.000 1.100 161 R CA 1.174 57.275 56.100 0.001 0.000 0.991 161 R CB -0.248 30.052 30.300 0.001 0.000 0.893 161 R HN 0.234 nan 8.270 nan 0.000 0.443 162 D N 0.200 120.601 120.400 0.002 0.000 2.352 162 D HA -0.057 4.584 4.640 0.002 0.000 0.232 162 D C 1.056 177.357 176.300 0.003 0.000 1.055 162 D CA 0.376 54.377 54.000 0.002 0.000 0.891 162 D CB 0.237 41.038 40.800 0.002 0.000 0.897 162 D HN 0.390 nan 8.370 nan 0.000 0.529 163 I N -1.237 119.335 120.570 0.003 0.000 4.526 163 I HA 0.133 4.304 4.170 0.002 0.000 0.330 163 I C -0.012 176.107 176.117 0.003 0.000 1.323 163 I CA -0.152 61.150 61.300 0.004 0.000 1.218 163 I CB 0.698 38.701 38.000 0.004 0.000 1.233 163 I HN -0.218 nan 8.210 nan 0.000 0.430 182 R N 0.655 121.157 120.500 0.003 0.000 2.950 182 R HA 0.860 5.201 4.340 0.002 0.000 0.253 182 R C -0.105 176.196 176.300 0.002 0.000 1.168 182 R CA -0.644 55.458 56.100 0.003 0.000 1.014 182 R CB 1.160 31.462 30.300 0.003 0.000 1.228 182 R HN 0.327 nan 8.270 nan 0.000 0.487 183 I N -0.239 120.332 120.570 0.002 0.000 2.865 183 I HA 0.296 4.467 4.170 0.002 0.000 0.302 183 I C -0.731 175.387 176.117 0.001 0.000 1.140 183 I CA -1.145 60.156 61.300 0.001 0.000 1.021 183 I CB 2.352 40.352 38.000 0.000 0.000 1.233 183 I HN 0.469 nan 8.210 nan 0.000 0.427 184 E N 5.020 125.220 120.200 0.000 0.000 2.029 184 E HA 0.291 4.643 4.350 0.002 0.000 0.276 184 E C -1.393 175.207 176.600 -0.001 0.000 1.163 184 E CA 0.076 56.476 56.400 0.000 0.000 0.909 184 E CB 0.392 30.092 29.700 0.000 0.000 1.046 184 E HN 0.451 nan 8.360 nan 0.000 0.406 185 L N 4.699 125.921 121.223 -0.001 0.000 2.379 185 L HA 0.448 4.789 4.340 0.002 0.000 0.269 185 L C -0.307 176.561 176.870 -0.003 0.000 1.084 185 L CA -1.077 53.762 54.840 -0.003 0.000 0.802 185 L CB 1.228 43.285 42.059 -0.003 0.000 1.175 185 L HN 0.526 nan 8.230 nan 0.000 0.448 186 V N 2.855 122.765 119.914 -0.005 0.000 2.567 186 V HA 0.624 4.745 4.120 0.002 0.000 0.289 186 V C -0.087 176.002 176.094 -0.008 0.000 1.049 186 V CA -0.441 61.855 62.300 -0.006 0.000 0.969 186 V CB 1.231 33.050 31.823 -0.007 0.000 0.995 186 V HN 0.594 nan 8.190 nan 0.000 0.471 187 V N 1.121 121.031 119.914 -0.006 0.000 3.158 187 V HA 1.082 5.204 4.120 0.002 0.000 0.315 187 V C 0.104 176.194 176.094 -0.007 0.000 1.148 187 V CA -0.419 61.877 62.300 -0.007 0.000 1.042 187 V CB 1.467 33.289 31.823 -0.001 0.000 1.101 187 V HN 1.741 nan 8.190 nan 0.000 0.448 188 A N 1.057 123.873 122.820 -0.007 0.000 2.401 188 A HA 0.985 5.306 4.320 0.002 0.000 0.310 188 A C -3.006 174.580 177.584 0.004 0.000 1.075 188 A CA -2.064 49.969 52.037 -0.006 0.000 0.746 188 A CB 1.443 20.433 19.000 -0.017 0.000 1.277 188 A HN 0.775 nan 8.150 nan 0.000 0.425 189 P HA 0.345 nan 4.420 nan 0.000 0.271 189 P C -0.048 177.266 177.300 0.023 0.000 1.216 189 P CA 0.148 63.255 63.100 0.013 0.000 0.776 189 P CB 0.824 32.529 31.700 0.009 0.000 0.881 190 A N 2.924 125.761 122.820 0.028 0.000 2.531 190 A HA 0.424 4.746 4.320 0.002 0.000 0.236 190 A C 1.548 179.157 177.584 0.041 0.000 1.062 190 A CA 1.014 53.077 52.037 0.043 0.000 0.760 190 A CB -1.187 17.833 19.000 0.034 0.000 0.995 190 A HN 0.840 nan 8.150 nan 0.000 0.501 191 G N 0.237 109.073 108.800 0.060 0.000 2.349 191 G HA2 -0.098 3.863 3.960 0.002 0.000 0.213 191 G HA3 -0.098 3.863 3.960 0.002 0.000 0.213 191 G C 0.779 175.714 174.900 0.059 0.000 1.044 191 G CA 0.345 45.476 45.100 0.052 0.000 0.633 191 G HN 2.281 nan 8.290 nan 0.000 0.506 192 V N 3.423 123.365 119.914 0.047 0.000 2.832 192 V HA 0.363 4.484 4.120 0.002 0.000 0.299 192 V C 1.030 177.149 176.094 0.041 0.000 1.201 192 V CA 1.754 64.071 62.300 0.029 0.000 1.325 192 V CB 0.402 32.228 31.823 0.006 0.000 0.871 192 V HN 0.749 nan 8.190 nan 0.000 0.509 193 T N 7.831 122.400 114.554 0.025 0.000 2.770 193 T HA 0.334 4.685 4.350 0.002 0.000 0.281 193 T C 1.092 175.786 174.700 -0.010 0.000 0.981 193 T CA -0.695 61.423 62.100 0.031 0.000 0.955 193 T CB 0.677 69.560 68.868 0.024 0.000 1.060 193 T HN 0.543 nan 8.240 nan 0.000 0.531 194 L N 0.711 121.928 121.223 -0.010 0.000 2.478 194 L HA 0.076 4.418 4.340 0.002 0.000 0.223 194 L C 2.279 179.126 176.870 -0.039 0.000 1.140 194 L CA 1.410 56.218 54.840 -0.053 0.000 0.842 194 L CB -1.073 40.968 42.059 -0.032 0.000 0.953 194 L HN 0.628 nan 8.230 nan 0.000 0.452 195 K N 0.969 121.358 120.400 -0.018 0.000 2.166 195 K HA -0.116 4.205 4.320 0.002 0.000 0.201 195 K C 1.575 178.164 176.600 -0.019 0.000 1.052 195 K CA 0.818 57.096 56.287 -0.015 0.000 0.969 195 K CB 0.391 32.888 32.500 -0.005 0.000 0.761 195 K HN 0.294 nan 8.250 nan 0.000 0.459 196 E N -0.531 119.659 120.200 -0.017 0.000 2.489 196 E HA 0.035 4.387 4.350 0.002 0.000 0.193 196 E C 0.919 177.501 176.600 -0.030 0.000 1.057 196 E CA 0.287 56.677 56.400 -0.017 0.000 0.866 196 E CB 0.306 30.002 29.700 -0.008 0.000 0.916 196 E HN 0.340 nan 8.360 nan 0.000 0.500 197 A N 0.658 123.450 122.820 -0.047 0.000 1.988 197 A HA 0.067 4.388 4.320 0.002 0.000 0.201 197 A C 1.814 179.358 177.584 -0.067 0.000 1.410 197 A CA -0.052 51.943 52.037 -0.070 0.000 0.832 197 A CB -0.167 18.762 19.000 -0.120 0.000 0.981 197 A HN 0.149 nan 8.150 nan 0.000 0.492 198 N N 0.124 118.785 118.700 -0.065 0.000 2.575 198 N HA -0.075 4.667 4.740 0.002 0.000 0.192 198 N C 1.158 176.646 175.510 -0.037 0.000 1.200 198 N CA 0.931 53.949 53.050 -0.054 0.000 0.897 198 N CB 0.176 38.633 38.487 -0.050 0.000 0.990 198 N HN 0.766 nan 8.380 nan 0.000 0.449 199 E N -0.232 119.948 120.200 -0.033 0.000 2.228 199 E HA 0.117 4.468 4.350 0.002 0.000 0.197 199 E C 1.895 178.481 176.600 -0.023 0.000 0.909 199 E CA -0.122 56.264 56.400 -0.024 0.000 0.911 199 E CB 0.198 29.887 29.700 -0.019 0.000 0.887 199 E HN 0.212 nan 8.360 nan 0.000 0.481 200 I N 1.587 122.141 120.570 -0.027 0.000 2.361 200 I HA -0.259 3.912 4.170 0.002 0.000 0.251 200 I C 2.260 178.362 176.117 -0.026 0.000 1.133 200 I CA 0.877 62.162 61.300 -0.025 0.000 1.413 200 I CB -0.110 37.874 38.000 -0.027 0.000 1.073 200 I HN 0.237 nan 8.210 nan 0.000 0.424 201 L N -0.032 121.171 121.223 -0.033 0.000 2.044 201 L HA -0.211 4.130 4.340 0.002 0.000 0.205 201 L C 2.655 179.510 176.870 -0.025 0.000 1.075 201 L CA 1.265 56.086 54.840 -0.033 0.000 0.747 201 L CB -0.593 41.440 42.059 -0.043 0.000 0.903 201 L HN 0.299 nan 8.230 nan 0.000 0.435 202 Q N 0.289 120.075 119.800 -0.023 0.000 2.226 202 Q HA -0.243 4.099 4.340 0.002 0.000 0.204 202 Q C 2.296 178.287 176.000 -0.014 0.000 0.975 202 Q CA 1.276 57.069 55.803 -0.018 0.000 0.866 202 Q CB 0.091 28.819 28.738 -0.017 0.000 0.915 202 Q HN 0.329 nan 8.270 nan 0.000 0.440 203 R N -0.476 120.015 120.500 -0.015 0.000 2.055 203 R HA -0.031 4.310 4.340 0.002 0.000 0.228 203 R C 1.589 177.882 176.300 -0.011 0.000 1.143 203 R CA 1.703 57.796 56.100 -0.012 0.000 0.945 203 R CB -0.139 30.154 30.300 -0.012 0.000 0.841 203 R HN 0.122 nan 8.270 nan 0.000 0.429 204 S N 0.843 116.535 115.700 -0.013 0.000 2.650 204 S HA 0.076 4.548 4.470 0.002 0.000 0.219 204 S C -0.449 174.144 174.600 -0.012 0.000 0.960 204 S CA 0.064 58.257 58.200 -0.012 0.000 0.925 204 S CB 0.109 63.301 63.200 -0.013 0.000 0.775 204 S HN 0.273 nan 8.310 nan 0.000 0.525 205 K N 1.573 121.966 120.400 -0.012 0.000 4.007 205 K HA -0.176 4.145 4.320 0.002 0.000 0.279 205 K C -0.456 176.137 176.600 -0.012 0.000 0.919 205 K CA 0.827 57.107 56.287 -0.011 0.000 0.800 205 K CB -1.314 31.181 32.500 -0.009 0.000 1.572 205 K HN 0.412 nan 8.250 nan 0.000 0.443 206 K N -1.411 118.979 120.400 -0.016 0.000 2.439 206 K HA 0.641 4.963 4.320 0.002 0.000 0.260 206 K C 1.214 177.801 176.600 -0.021 0.000 1.032 206 K CA -0.701 55.576 56.287 -0.018 0.000 0.882 206 K CB 1.893 34.381 32.500 -0.020 0.000 1.420 206 K HN 0.172 nan 8.250 nan 0.000 0.455 207 G N 0.431 109.218 108.800 -0.022 0.000 2.853 207 G HA2 0.092 4.053 3.960 0.002 0.000 0.202 207 G HA3 0.092 4.053 3.960 0.002 0.000 0.202 207 G C -0.141 174.738 174.900 -0.036 0.000 1.118 207 G CA 0.124 45.209 45.100 -0.025 0.000 0.831 207 G HN 0.264 nan 8.290 nan 0.000 0.613 208 K N 0.107 120.488 120.400 -0.033 0.000 2.098 208 K HA 0.611 4.933 4.320 0.002 0.000 0.258 208 K C -1.342 175.230 176.600 -0.047 0.000 0.973 208 K CA -0.487 55.775 56.287 -0.042 0.000 0.898 208 K CB 2.427 34.911 32.500 -0.027 0.000 1.057 208 K HN 0.033 nan 8.250 nan 0.000 0.447 209 L N 4.172 125.356 121.223 -0.064 0.000 2.462 209 L HA 0.321 4.662 4.340 0.002 0.000 0.255 209 L C -2.558 174.283 176.870 -0.049 0.000 1.076 209 L CA -2.085 52.719 54.840 -0.060 0.000 0.920 209 L CB 1.642 43.650 42.059 -0.084 0.000 1.214 209 L HN 0.320 nan 8.230 nan 0.000 0.472 210 P HA 0.086 nan 4.420 nan 0.000 0.261 210 P C -0.671 176.625 177.300 -0.006 0.000 1.183 210 P CA 0.650 63.744 63.100 -0.010 0.000 0.761 210 P CB 0.458 32.155 31.700 -0.005 0.000 0.785 211 I N 3.408 123.984 120.570 0.010 0.000 2.412 211 I HA 0.451 4.622 4.170 0.002 0.000 0.296 211 I C 0.096 176.230 176.117 0.028 0.000 0.987 211 I CA -0.793 60.521 61.300 0.023 0.000 1.180 211 I CB 1.639 39.673 38.000 0.057 0.000 1.340 211 I HN 0.046 nan 8.210 nan 0.000 0.455 212 V N 2.908 122.835 119.914 0.022 0.000 3.181 212 V HA 0.721 4.842 4.120 0.002 0.000 0.308 212 V C 0.146 176.251 176.094 0.018 0.000 1.214 212 V CA -0.044 62.267 62.300 0.019 0.000 1.053 212 V CB 1.317 33.148 31.823 0.012 0.000 1.069 212 V HN 0.893 nan 8.190 nan 0.000 0.441 213 N N -1.171 117.538 118.700 0.015 0.000 2.247 213 N HA 0.257 4.998 4.740 0.002 0.000 0.317 213 N C 0.412 175.928 175.510 0.009 0.000 0.873 213 N CA 1.166 54.223 53.050 0.012 0.000 0.629 213 N CB 0.067 38.563 38.487 0.014 0.000 2.199 213 N HN 1.071 nan 8.380 nan 0.000 0.945 214 D N -1.937 118.468 120.400 0.009 0.000 2.673 214 D HA 0.608 5.249 4.640 0.002 0.000 0.278 214 D C 1.499 177.803 176.300 0.007 0.000 1.393 214 D CA 1.094 55.098 54.000 0.007 0.000 0.805 214 D CB -0.981 39.823 40.800 0.006 0.000 1.110 214 D HN 1.935 nan 8.370 nan 0.000 0.476 215 C N -1.416 117.888 119.300 0.007 0.000 5.599 215 C HA 0.223 4.684 4.460 0.002 0.000 0.217 215 C C 1.066 176.061 174.990 0.008 0.000 1.252 215 C CA 1.469 60.491 59.018 0.007 0.000 1.189 215 C CB -1.824 25.920 27.740 0.006 0.000 2.114 215 C HN 1.138 nan 8.230 nan 0.000 0.637 216 D N 0.168 120.574 120.400 0.009 0.000 2.326 216 D HA 0.913 5.555 4.640 0.002 0.000 0.248 216 D C -0.095 176.213 176.300 0.013 0.000 1.001 216 D CA 1.199 55.205 54.000 0.010 0.000 0.961 216 D CB 1.100 41.906 40.800 0.009 0.000 1.183 216 D HN 2.220 nan 8.370 nan 0.000 0.502 217 E N -0.658 119.551 120.200 0.015 0.000 2.046 217 E HA 0.565 4.916 4.350 0.002 0.000 0.279 217 E C 1.197 177.813 176.600 0.026 0.000 0.989 217 E CA 0.072 56.484 56.400 0.020 0.000 0.798 217 E CB 0.356 30.066 29.700 0.018 0.000 1.086 217 E HN 1.533 nan 8.360 nan 0.000 0.399 218 L N 1.480 122.724 121.223 0.035 0.000 2.162 218 L HA 0.645 4.987 4.340 0.002 0.000 0.205 218 L C 1.549 178.464 176.870 0.075 0.000 1.086 218 L CA 2.331 57.197 54.840 0.044 0.000 0.778 218 L CB -1.213 40.874 42.059 0.047 0.000 0.928 218 L HN 1.619 nan 8.230 nan 0.000 0.446 225 T N -0.596 113.854 114.554 -0.172 0.000 2.696 225 T HA 0.227 4.578 4.350 0.002 0.000 0.291 225 T C -0.959 173.696 174.700 -0.075 0.000 1.095 225 T CA -0.812 61.233 62.100 -0.092 0.000 1.026 225 T CB 1.719 70.555 68.868 -0.054 0.000 1.390 225 T HN 0.506 nan 8.240 nan 0.000 0.513 226 D N 0.858 121.233 120.400 -0.042 0.000 2.472 226 D HA 0.400 5.041 4.640 0.002 0.000 0.237 226 D C -0.898 175.390 176.300 -0.021 0.000 1.141 226 D CA 0.258 54.241 54.000 -0.028 0.000 0.875 226 D CB -0.018 40.774 40.800 -0.013 0.000 1.192 226 D HN 0.530 nan 8.370 nan 0.000 0.450 227 L N 0.978 122.189 121.223 -0.019 0.000 3.111 227 L HA 0.383 4.725 4.340 0.002 0.000 0.259 227 L C -0.841 176.023 176.870 -0.010 0.000 0.946 227 L CA -0.690 54.146 54.840 -0.008 0.000 1.119 227 L CB 0.898 42.950 42.059 -0.011 0.000 1.698 227 L HN 0.210 nan 8.230 nan 0.000 0.540 228 K N 2.744 123.142 120.400 -0.003 0.000 2.734 228 K HA 0.457 4.778 4.320 0.002 0.000 0.200 228 K C -0.262 176.337 176.600 -0.003 0.000 1.120 228 K CA 0.407 56.690 56.287 -0.006 0.000 1.067 228 K CB 0.426 32.922 32.500 -0.006 0.000 0.771 228 K HN 0.778 nan 8.250 nan 0.000 0.481 229 K N -0.093 120.306 120.400 -0.000 0.000 3.541 229 K HA 0.044 4.365 4.320 0.002 0.000 0.139 229 K C -0.826 175.772 176.600 -0.003 0.000 1.045 229 K CA -0.589 55.696 56.287 -0.003 0.000 0.839 229 K CB -1.177 31.322 32.500 -0.002 0.000 0.764 229 K HN 0.079 nan 8.250 nan 0.000 0.401 230 N N 1.574 120.276 118.700 0.004 0.000 2.292 230 N HA -0.081 4.661 4.740 0.002 0.000 0.242 230 N C -0.596 174.897 175.510 -0.030 0.000 1.243 230 N CA 0.264 53.322 53.050 0.015 0.000 0.851 230 N CB 0.460 38.966 38.487 0.031 0.000 1.093 230 N HN 0.208 nan 8.380 nan 0.000 0.450 231 R N 0.282 120.746 120.500 -0.060 0.000 2.543 231 R HA 0.343 4.685 4.340 0.002 0.000 0.268 231 R C -0.517 175.537 176.300 -0.410 0.000 1.067 231 R CA -0.432 55.517 56.100 -0.251 0.000 1.142 231 R CB 0.377 30.467 30.300 -0.349 0.000 1.110 231 R HN 0.664 nan 8.270 nan 0.000 0.549 232 D N -0.307 119.795 120.400 -0.498 0.000 2.350 232 D HA 0.290 4.932 4.640 0.002 0.000 0.245 232 D C -1.416 174.549 176.300 -0.558 0.000 1.036 232 D CA -0.433 53.345 54.000 -0.369 0.000 0.848 232 D CB 0.773 41.481 40.800 -0.153 0.000 1.307 232 D HN 0.365 nan 8.370 nan 0.000 0.469 233 Y N 2.800 123.128 120.300 0.045 0.000 2.749 233 Y HA 0.292 4.843 4.550 0.002 0.000 0.343 233 Y C -1.644 174.274 175.900 0.031 0.000 1.015 233 Y CA -1.540 56.584 58.100 0.039 0.000 1.270 233 Y CB 1.620 40.109 38.460 0.048 0.000 1.097 233 Y HN 0.374 nan 8.280 nan 0.000 0.571 234 P HA -0.052 nan 4.420 nan 0.000 0.223 234 P C 0.860 178.205 177.300 0.075 0.000 1.151 234 P CA 1.170 64.314 63.100 0.075 0.000 0.787 234 P CB 0.478 32.202 31.700 0.040 0.000 0.788 235 L N -1.881 119.399 121.223 0.094 0.000 2.640 235 L HA 0.302 4.643 4.340 0.002 0.000 0.230 235 L C 0.920 177.826 176.870 0.059 0.000 1.123 235 L CA -0.580 54.300 54.840 0.067 0.000 0.900 235 L CB -0.599 41.496 42.059 0.060 0.000 1.146 235 L HN -0.170 nan 8.230 nan 0.000 0.484 236 A N 0.739 123.609 122.820 0.082 0.000 2.608 236 A HA 0.029 4.350 4.320 0.002 0.000 0.239 236 A C 0.565 178.156 177.584 0.012 0.000 1.018 236 A CA 0.458 52.519 52.037 0.039 0.000 0.766 236 A CB -0.079 18.957 19.000 0.060 0.000 0.928 236 A HN 0.285 nan 8.150 nan 0.000 0.512 237 S N 3.399 119.090 115.700 -0.016 0.000 2.416 237 S HA 0.377 4.849 4.470 0.002 0.000 0.287 237 S C -0.000 174.583 174.600 -0.028 0.000 1.139 237 S CA -0.357 57.830 58.200 -0.022 0.000 1.058 237 S CB 0.342 63.520 63.200 -0.036 0.000 0.967 237 S HN 0.641 nan 8.310 nan 0.000 0.495 238 K N 2.016 122.406 120.400 -0.016 0.000 2.435 238 K HA 0.401 4.722 4.320 0.002 0.000 0.251 238 K C -0.974 175.615 176.600 -0.019 0.000 0.954 238 K CA -1.063 55.215 56.287 -0.017 0.000 0.820 238 K CB 1.456 33.955 32.500 -0.002 0.000 1.292 238 K HN 0.550 nan 8.250 nan 0.000 0.436 239 D N -0.535 119.852 120.400 -0.023 0.000 2.478 239 D HA 0.036 4.677 4.640 0.002 0.000 0.269 239 D C 0.838 177.127 176.300 -0.020 0.000 1.232 239 D CA -0.543 53.444 54.000 -0.023 0.000 1.059 239 D CB 0.594 41.377 40.800 -0.027 0.000 1.104 239 D HN 0.268 nan 8.370 nan 0.000 0.566 240 S N -1.554 114.132 115.700 -0.023 0.000 2.440 240 S HA -0.214 4.257 4.470 0.002 0.000 0.240 240 S C 1.294 175.881 174.600 -0.022 0.000 1.014 240 S CA 1.278 59.464 58.200 -0.023 0.000 0.980 240 S CB -0.387 62.794 63.200 -0.032 0.000 0.775 240 S HN 0.479 nan 8.310 nan 0.000 0.499 241 Q N -0.433 119.354 119.800 -0.022 0.000 2.280 241 Q HA 0.244 4.586 4.340 0.002 0.000 0.201 241 Q C 0.026 176.013 176.000 -0.021 0.000 0.890 241 Q CA -0.047 55.742 55.803 -0.022 0.000 0.947 241 Q CB 0.310 29.034 28.738 -0.024 0.000 1.081 241 Q HN 0.411 nan 8.270 nan 0.000 0.502 242 K N -0.170 120.220 120.400 -0.016 0.000 3.423 242 K HA -0.185 4.136 4.320 0.002 0.000 0.306 242 K C -0.555 176.039 176.600 -0.011 0.000 1.331 242 K CA 0.551 56.832 56.287 -0.010 0.000 0.905 242 K CB -1.179 31.315 32.500 -0.010 0.000 1.332 242 K HN 0.342 nan 8.250 nan 0.000 0.473 243 Q N 0.636 120.426 119.800 -0.017 0.000 2.214 243 Q HA 0.469 4.810 4.340 0.002 0.000 0.251 243 Q C 0.223 176.214 176.000 -0.016 0.000 0.936 243 Q CA -0.749 55.045 55.803 -0.015 0.000 0.894 243 Q CB 1.183 29.906 28.738 -0.025 0.000 1.252 243 Q HN 0.143 nan 8.270 nan 0.000 0.448 244 L N 2.094 123.312 121.223 -0.009 0.000 2.485 244 L HA 0.076 4.418 4.340 0.002 0.000 0.275 244 L C -0.021 176.811 176.870 -0.063 0.000 1.207 244 L CA -0.051 54.766 54.840 -0.038 0.000 0.855 244 L CB 0.002 42.027 42.059 -0.057 0.000 1.114 244 L HN 0.393 nan 8.230 nan 0.000 0.485 245 L N 2.375 123.550 121.223 -0.079 0.000 2.417 245 L HA 0.286 4.627 4.340 0.002 0.000 0.268 245 L C -0.091 176.689 176.870 -0.150 0.000 1.158 245 L CA -0.005 54.773 54.840 -0.102 0.000 0.819 245 L CB 1.343 43.345 42.059 -0.095 0.000 1.112 245 L HN 0.635 nan 8.230 nan 0.000 0.458 246 C N 1.989 121.180 119.300 -0.181 0.000 2.783 246 C HA 0.872 5.333 4.460 0.002 0.000 0.312 246 C C 0.195 174.976 174.990 -0.348 0.000 1.182 246 C CA -0.283 58.590 59.018 -0.241 0.000 1.432 246 C CB 1.073 28.710 27.740 -0.172 0.000 1.933 246 C HN 0.915 nan 8.230 nan 0.000 0.473 247 G N 1.984 110.453 108.800 -0.551 0.000 2.537 247 G HA2 0.931 4.892 3.960 0.002 0.000 0.308 247 G HA3 0.931 4.892 3.960 0.002 0.000 0.308 247 G C -1.212 173.507 174.900 -0.302 0.000 1.237 247 G CA 0.003 44.633 45.100 -0.784 0.000 0.968 247 G HN 1.655 nan 8.290 nan 0.000 0.481 248 A N -0.788 122.052 122.820 0.033 0.000 2.547 248 A HA 0.869 5.190 4.320 0.002 0.000 0.297 248 A C -0.300 177.390 177.584 0.176 0.000 1.056 248 A CA 0.016 52.117 52.037 0.106 0.000 0.688 248 A CB 1.320 20.316 19.000 -0.006 0.000 1.282 248 A HN 2.062 nan 8.150 nan 0.000 0.400 249 A N 0.649 123.512 122.820 0.071 0.000 2.303 249 A HA 0.850 5.171 4.320 0.002 0.000 0.317 249 A C 0.101 177.647 177.584 -0.064 0.000 1.149 249 A CA 0.097 52.088 52.037 -0.076 0.000 0.822 249 A CB 0.658 19.481 19.000 -0.296 0.000 1.131 249 A HN 2.372 nan 8.150 nan 0.000 0.493 250 V N -0.697 119.215 119.914 -0.004 0.000 3.087 250 V HA 0.913 5.034 4.120 0.002 0.000 0.306 250 V C 0.303 176.511 176.094 0.190 0.000 1.187 250 V CA -0.068 62.337 62.300 0.176 0.000 0.999 250 V CB 1.167 33.049 31.823 0.098 0.000 1.049 250 V HN 1.470 nan 8.190 nan 0.000 0.431 251 G N 1.025 109.967 108.800 0.237 0.000 2.494 251 G HA2 0.520 4.482 3.960 0.002 0.000 0.270 251 G HA3 0.520 4.482 3.960 0.002 0.000 0.270 251 G C 0.542 175.493 174.900 0.085 0.000 1.423 251 G CA 0.207 45.399 45.100 0.153 0.000 1.055 251 G HN 1.898 nan 8.290 nan 0.000 0.536 252 T N -3.109 111.478 114.554 0.055 0.000 3.339 252 T HA 0.356 4.707 4.350 0.002 0.000 0.292 252 T C 0.369 175.076 174.700 0.012 0.000 1.012 252 T CA -0.531 61.598 62.100 0.048 0.000 0.937 252 T CB 0.122 69.037 68.868 0.078 0.000 1.164 252 T HN 0.652 nan 8.240 nan 0.000 0.509 253 R N 0.636 121.125 120.500 -0.017 0.000 2.573 253 R HA 0.540 4.881 4.340 0.002 0.000 0.272 253 R C 1.110 177.384 176.300 -0.043 0.000 1.009 253 R CA -0.404 55.663 56.100 -0.055 0.000 1.059 253 R CB 0.517 30.773 30.300 -0.072 0.000 1.112 253 R HN -0.187 nan 8.270 nan 0.000 0.517 254 E N 1.297 121.463 120.200 -0.057 0.000 2.108 254 E HA -0.247 4.104 4.350 0.002 0.000 0.203 254 E C 0.868 177.452 176.600 -0.027 0.000 1.022 254 E CA 2.173 58.536 56.400 -0.061 0.000 0.823 254 E CB -0.178 29.491 29.700 -0.051 0.000 0.744 254 E HN 0.719 nan 8.360 nan 0.000 0.456 255 D N 0.692 121.085 120.400 -0.011 0.000 2.228 255 D HA -0.147 4.494 4.640 0.002 0.000 0.203 255 D C 1.284 177.623 176.300 0.064 0.000 0.988 255 D CA 0.989 55.002 54.000 0.023 0.000 0.864 255 D CB -0.187 40.617 40.800 0.006 0.000 0.928 255 D HN 0.199 nan 8.370 nan 0.000 0.469 256 D N -0.040 120.382 120.400 0.037 0.000 2.348 256 D HA -0.056 4.585 4.640 0.002 0.000 0.216 256 D C 1.649 177.988 176.300 0.065 0.000 0.970 256 D CA 0.381 54.414 54.000 0.054 0.000 0.889 256 D CB 0.104 40.930 40.800 0.045 0.000 0.912 256 D HN 0.302 nan 8.370 nan 0.000 0.524 257 K N 0.079 120.513 120.400 0.057 0.000 2.147 257 K HA -0.176 4.146 4.320 0.002 0.000 0.205 257 K C 2.016 178.716 176.600 0.168 0.000 1.049 257 K CA 0.667 57.009 56.287 0.093 0.000 0.936 257 K CB -0.134 32.371 32.500 0.008 0.000 0.722 257 K HN 0.197 nan 8.250 nan 0.000 0.446 258 Y N 1.913 122.246 120.300 0.054 0.000 2.200 258 Y HA -0.143 4.408 4.550 0.002 0.000 0.290 258 Y C 2.348 178.279 175.900 0.051 0.000 1.137 258 Y CA 1.290 59.425 58.100 0.058 0.000 1.163 258 Y CB -0.137 38.345 38.460 0.037 0.000 0.988 258 Y HN -0.113 nan 8.280 nan 0.000 0.518 259 R N -0.133 120.296 120.500 -0.118 0.000 2.092 259 R HA -0.146 4.196 4.340 0.002 0.000 0.231 259 R C 2.177 178.384 176.300 -0.156 0.000 1.119 259 R CA 1.481 57.469 56.100 -0.186 0.000 0.970 259 R CB -0.547 29.739 30.300 -0.024 0.000 0.864 259 R HN 0.469 nan 8.270 nan 0.000 0.440 260 L N 1.458 122.635 121.223 -0.076 0.000 2.083 260 L HA -0.162 4.179 4.340 0.002 0.000 0.209 260 L C 1.759 178.508 176.870 -0.201 0.000 1.083 260 L CA 2.070 56.843 54.840 -0.112 0.000 0.752 260 L CB -0.656 41.386 42.059 -0.028 0.000 0.899 260 L HN 0.171 nan 8.230 nan 0.000 0.433 261 D N -0.749 119.592 120.400 -0.099 0.000 2.117 261 D HA -0.184 4.458 4.640 0.002 0.000 0.197 261 D C 2.191 178.420 176.300 -0.119 0.000 0.987 261 D CA 1.427 55.408 54.000 -0.033 0.000 0.829 261 D CB -0.045 40.807 40.800 0.087 0.000 0.961 261 D HN 0.423 nan 8.370 nan 0.000 0.460 262 L N -0.124 120.961 121.223 -0.231 0.000 2.056 262 L HA -0.118 4.223 4.340 0.002 0.000 0.207 262 L C 2.675 179.458 176.870 -0.146 0.000 1.078 262 L CA 0.591 55.309 54.840 -0.205 0.000 0.749 262 L CB -0.468 41.412 42.059 -0.299 0.000 0.901 262 L HN 0.119 nan 8.230 nan 0.000 0.433 263 L N -0.741 120.388 121.223 -0.158 0.000 2.046 263 L HA -0.214 4.127 4.340 0.002 0.000 0.208 263 L C 2.733 179.520 176.870 -0.138 0.000 1.077 263 L CA 1.657 56.417 54.840 -0.134 0.000 0.747 263 L CB -0.783 41.202 42.059 -0.125 0.000 0.896 263 L HN 0.277 nan 8.230 nan 0.000 0.432 264 T N -1.060 113.379 114.554 -0.192 0.000 2.821 264 T HA -0.192 4.159 4.350 0.002 0.000 0.267 264 T C 1.876 176.541 174.700 -0.058 0.000 1.046 264 T CA 1.397 63.389 62.100 -0.180 0.000 1.139 264 T CB 0.020 68.655 68.868 -0.388 0.000 0.871 264 T HN 0.366 nan 8.240 nan 0.000 0.454 265 Q N 0.133 119.910 119.800 -0.040 0.000 2.167 265 Q HA 0.134 4.476 4.340 0.002 0.000 0.202 265 Q C 2.428 178.413 176.000 -0.025 0.000 0.970 265 Q CA 1.232 57.031 55.803 -0.007 0.000 0.855 265 Q CB -0.186 28.551 28.738 -0.001 0.000 0.911 265 Q HN 0.574 nan 8.270 nan 0.000 0.438 266 A N 0.199 122.988 122.820 -0.051 0.000 2.239 266 A HA 0.207 4.528 4.320 0.002 0.000 0.209 266 A C 1.357 178.911 177.584 -0.050 0.000 1.171 266 A CA 0.828 52.833 52.037 -0.054 0.000 0.768 266 A CB -0.443 18.513 19.000 -0.073 0.000 0.790 266 A HN 0.445 nan 8.150 nan 0.000 0.478 267 G N -1.149 107.625 108.800 -0.044 0.000 2.204 267 G HA2 -0.109 3.852 3.960 0.002 0.000 0.244 267 G HA3 -0.109 3.852 3.960 0.002 0.000 0.244 267 G C 0.179 175.048 174.900 -0.052 0.000 1.062 267 G CA 0.159 45.238 45.100 -0.035 0.000 0.798 267 G HN 1.127 nan 8.290 nan 0.000 0.496 268 V N -0.021 119.850 119.914 -0.071 0.000 2.811 268 V HA 0.321 4.442 4.120 0.002 0.000 0.302 268 V C 1.214 177.267 176.094 -0.068 0.000 1.063 268 V CA 0.814 63.062 62.300 -0.087 0.000 1.088 268 V CB 0.928 32.691 31.823 -0.099 0.000 0.982 268 V HN 0.398 nan 8.190 nan 0.000 0.485 269 D N 3.399 123.750 120.400 -0.082 0.000 2.323 269 D HA 0.107 4.748 4.640 0.002 0.000 0.218 269 D C 0.001 176.281 176.300 -0.034 0.000 0.973 269 D CA 0.958 54.927 54.000 -0.053 0.000 0.890 269 D CB 0.786 41.544 40.800 -0.068 0.000 1.011 269 D HN 0.438 nan 8.370 nan 0.000 0.499 270 V N 1.414 121.291 119.914 -0.061 0.000 2.876 270 V HA 0.424 4.546 4.120 0.002 0.000 0.312 270 V C -0.567 175.585 176.094 0.096 0.000 1.085 270 V CA -0.907 61.413 62.300 0.033 0.000 0.945 270 V CB 3.042 34.912 31.823 0.078 0.000 1.017 270 V HN -0.092 nan 8.190 nan 0.000 0.428 271 I N 3.096 123.759 120.570 0.154 0.000 2.466 271 I HA 0.496 4.668 4.170 0.002 0.000 0.289 271 I C -0.552 175.661 176.117 0.159 0.000 1.026 271 I CA -0.627 60.761 61.300 0.147 0.000 1.078 271 I CB 1.982 40.011 38.000 0.048 0.000 1.249 271 I HN 0.510 nan 8.210 nan 0.000 0.429 272 V N 7.823 127.816 119.914 0.132 0.000 2.417 272 V HA 0.465 4.587 4.120 0.002 0.000 0.291 272 V C -0.269 175.803 176.094 -0.036 0.000 1.024 272 V CA -0.602 61.680 62.300 -0.030 0.000 0.861 272 V CB 1.736 33.383 31.823 -0.294 0.000 0.985 272 V HN 0.497 nan 8.190 nan 0.000 0.436 273 L N 5.845 127.054 121.223 -0.023 0.000 2.363 273 L HA 0.331 4.672 4.340 0.002 0.000 0.286 273 L C 0.143 176.998 176.870 -0.024 0.000 1.106 273 L CA -0.250 54.589 54.840 -0.002 0.000 0.859 273 L CB 0.180 42.250 42.059 0.018 0.000 1.223 273 L HN 0.633 nan 8.230 nan 0.000 0.446 274 D N 2.535 122.913 120.400 -0.036 0.000 2.363 274 D HA 0.218 4.860 4.640 0.002 0.000 0.263 274 D C -0.186 176.129 176.300 0.026 0.000 1.258 274 D CA 0.670 54.644 54.000 -0.043 0.000 0.907 274 D CB 0.670 41.391 40.800 -0.130 0.000 1.107 274 D HN 0.446 nan 8.370 nan 0.000 0.495 275 S N 1.434 117.140 115.700 0.010 0.000 2.543 275 S HA 0.287 4.758 4.470 0.002 0.000 0.274 275 S C 0.733 175.341 174.600 0.013 0.000 1.149 275 S CA -0.156 58.060 58.200 0.026 0.000 0.866 275 S CB 0.919 64.138 63.200 0.032 0.000 1.111 275 S HN 0.309 nan 8.310 nan 0.000 0.457 276 S N 2.126 117.837 115.700 0.019 0.000 2.496 276 S HA 0.199 4.670 4.470 0.002 0.000 0.224 276 S C 0.490 175.094 174.600 0.006 0.000 0.996 276 S CA 0.331 58.538 58.200 0.010 0.000 0.927 276 S CB -0.091 63.117 63.200 0.013 0.000 0.774 276 S HN 0.626 nan 8.310 nan 0.000 0.524 277 Q N 0.402 120.209 119.800 0.012 0.000 3.147 277 Q HA 0.356 4.698 4.340 0.002 0.000 0.224 277 Q C 0.352 176.359 176.000 0.012 0.000 0.901 277 Q CA 0.050 55.857 55.803 0.008 0.000 0.729 277 Q CB 1.110 29.855 28.738 0.011 0.000 1.363 277 Q HN 0.406 nan 8.270 nan 0.000 0.467 278 G N 2.414 111.215 108.800 0.001 0.000 2.679 278 G HA2 -0.181 3.780 3.960 0.002 0.000 0.212 278 G HA3 -0.181 3.780 3.960 0.002 0.000 0.212 278 G C 0.710 175.601 174.900 -0.014 0.000 1.137 278 G CA 0.004 45.104 45.100 -0.001 0.000 0.787 278 G HN 0.412 nan 8.290 nan 0.000 0.534 279 N N 0.999 119.684 118.700 -0.024 0.000 3.050 279 N HA 0.201 4.943 4.740 0.002 0.000 0.289 279 N C -0.158 175.320 175.510 -0.054 0.000 1.209 279 N CA -0.040 52.984 53.050 -0.044 0.000 1.154 279 N CB -0.078 38.381 38.487 -0.048 0.000 1.444 279 N HN 0.203 nan 8.380 nan 0.000 0.529 280 S N -0.561 115.100 115.700 -0.064 0.000 2.595 280 S HA 0.269 4.740 4.470 0.002 0.000 0.281 280 S C 0.706 175.183 174.600 -0.205 0.000 1.117 280 S CA -0.787 57.339 58.200 -0.123 0.000 0.873 280 S CB 1.254 64.431 63.200 -0.038 0.000 1.108 280 S HN -0.007 nan 8.310 nan 0.000 0.477 281 V N 1.646 121.335 119.914 -0.376 0.000 2.594 281 V HA -0.120 4.002 4.120 0.002 0.000 0.253 281 V C 1.542 177.449 176.094 -0.312 0.000 1.069 281 V CA 1.795 63.879 62.300 -0.360 0.000 1.082 281 V CB -1.197 30.375 31.823 -0.419 0.000 0.680 281 V HN 0.874 nan 8.190 nan 0.000 0.469 282 Y N 0.591 120.880 120.300 -0.019 0.000 2.133 282 Y HA -0.196 4.355 4.550 0.002 0.000 0.287 282 Y C 2.647 178.535 175.900 -0.021 0.000 1.134 282 Y CA 1.961 60.051 58.100 -0.016 0.000 1.133 282 Y CB -1.166 37.287 38.460 -0.013 0.000 0.987 282 Y HN 0.344 nan 8.280 nan 0.000 0.502 283 Q N 0.436 120.297 119.800 0.101 0.000 2.079 283 Q HA -0.134 4.208 4.340 0.002 0.000 0.200 283 Q C 2.090 178.077 176.000 -0.022 0.000 0.974 283 Q CA 1.724 57.554 55.803 0.045 0.000 0.840 283 Q CB -0.335 28.420 28.738 0.028 0.000 0.898 283 Q HN 0.532 nan 8.270 nan 0.000 0.430 284 I N 0.731 121.249 120.570 -0.087 0.000 2.163 284 I HA -0.302 3.869 4.170 0.002 0.000 0.243 284 I C 2.404 178.382 176.117 -0.231 0.000 1.085 284 I CA 1.145 62.325 61.300 -0.200 0.000 1.347 284 I CB -0.462 37.410 38.000 -0.214 0.000 1.044 284 I HN 0.348 nan 8.210 nan 0.000 0.408 285 A N 0.095 122.871 122.820 -0.074 0.000 1.969 285 A HA -0.241 4.080 4.320 0.002 0.000 0.218 285 A C 2.236 179.890 177.584 0.116 0.000 1.169 285 A CA 1.686 53.755 52.037 0.053 0.000 0.635 285 A CB -0.515 18.534 19.000 0.082 0.000 0.810 285 A HN 0.412 nan 8.150 nan 0.000 0.445 286 M N -0.255 119.394 119.600 0.082 0.000 2.229 286 M HA -0.035 4.446 4.480 0.002 0.000 0.264 286 M C 1.763 178.167 176.300 0.174 0.000 1.063 286 M CA 1.543 56.918 55.300 0.125 0.000 1.114 286 M CB -0.460 32.191 32.600 0.085 0.000 1.387 286 M HN 0.092 nan 8.290 nan 0.000 0.420 287 V N -0.122 119.838 119.914 0.078 0.000 2.307 287 V HA -0.276 3.845 4.120 0.002 0.000 0.245 287 V C 2.458 178.645 176.094 0.155 0.000 1.045 287 V CA 1.825 64.167 62.300 0.070 0.000 1.024 287 V CB -1.218 30.582 31.823 -0.037 0.000 0.651 287 V HN 0.472 nan 8.190 nan 0.000 0.449 288 H N -1.158 117.975 119.070 0.105 0.000 2.319 288 H HA -0.205 4.352 4.556 0.002 0.000 0.299 288 H C 2.103 177.507 175.328 0.126 0.000 1.092 288 H CA 2.162 58.266 56.048 0.093 0.000 1.302 288 H CB -0.629 29.183 29.762 0.082 0.000 1.373 288 H HN 0.572 nan 8.280 nan 0.000 0.497 289 Y N 1.064 121.475 120.300 0.186 0.000 2.070 289 Y HA -0.226 4.325 4.550 0.002 0.000 0.280 289 Y C 2.604 178.582 175.900 0.131 0.000 1.148 289 Y CA 1.721 59.897 58.100 0.127 0.000 1.125 289 Y CB -0.707 37.826 38.460 0.122 0.000 0.975 289 Y HN 0.046 nan 8.280 nan 0.000 0.492 290 I N 0.060 120.785 120.570 0.258 0.000 2.163 290 I HA -0.335 3.837 4.170 0.002 0.000 0.243 290 I C 2.312 178.490 176.117 0.103 0.000 1.085 290 I CA 1.781 63.206 61.300 0.208 0.000 1.347 290 I CB -0.494 37.649 38.000 0.238 0.000 1.044 290 I HN 0.108 nan 8.210 nan 0.000 0.408 291 K N 0.513 120.975 120.400 0.102 0.000 2.211 291 K HA -0.256 4.065 4.320 0.002 0.000 0.204 291 K C 1.994 178.594 176.600 -0.001 0.000 1.047 291 K CA 1.395 57.723 56.287 0.069 0.000 0.935 291 K CB -0.158 32.402 32.500 0.100 0.000 0.728 291 K HN 0.287 nan 8.250 nan 0.000 0.452 292 Q N 0.324 120.093 119.800 -0.052 0.000 2.134 292 Q HA -0.005 4.336 4.340 0.002 0.000 0.195 292 Q C 1.786 177.638 176.000 -0.246 0.000 0.958 292 Q CA 1.613 57.339 55.803 -0.128 0.000 0.840 292 Q CB -0.037 28.628 28.738 -0.121 0.000 0.918 292 Q HN 0.169 nan 8.270 nan 0.000 0.467 293 K N -1.461 118.693 120.400 -0.410 0.000 2.314 293 K HA -0.001 4.321 4.320 0.002 0.000 0.198 293 K C -0.471 175.644 176.600 -0.808 0.000 1.045 293 K CA 0.366 56.259 56.287 -0.657 0.000 0.988 293 K CB 0.345 32.256 32.500 -0.982 0.000 0.783 293 K HN 0.207 nan 8.250 nan 0.000 0.484 294 Y N -0.115 120.069 120.300 -0.194 0.000 2.511 294 Y HA 0.287 4.838 4.550 0.002 0.000 0.356 294 Y C -2.218 173.599 175.900 -0.138 0.000 1.002 294 Y CA -2.330 55.674 58.100 -0.160 0.000 1.127 294 Y CB 1.420 39.825 38.460 -0.092 0.000 1.137 294 Y HN 0.077 nan 8.280 nan 0.000 0.652 295 P HA -0.193 nan 4.420 nan 0.000 0.218 295 P C 0.496 177.869 177.300 0.122 0.000 1.146 295 P CA 1.913 64.986 63.100 -0.045 0.000 0.820 295 P CB 0.075 31.702 31.700 -0.122 0.000 0.778 296 H N -2.613 116.494 119.070 0.062 0.000 2.526 296 H HA 0.208 4.765 4.556 0.002 0.000 0.274 296 H C 0.329 175.688 175.328 0.052 0.000 0.999 296 H CA -0.895 55.183 56.048 0.049 0.000 1.157 296 H CB 0.080 29.866 29.762 0.041 0.000 1.407 296 H HN 0.072 nan 8.280 nan 0.000 0.568 297 L N 2.355 123.674 121.223 0.161 0.000 2.282 297 L HA 0.201 4.542 4.340 0.002 0.000 0.288 297 L C -0.511 176.412 176.870 0.088 0.000 1.033 297 L CA -0.671 54.229 54.840 0.099 0.000 0.807 297 L CB 1.231 43.331 42.059 0.067 0.000 1.209 297 L HN 0.051 nan 8.230 nan 0.000 0.423 298 Q N 3.723 123.566 119.800 0.072 0.000 2.259 298 Q HA 0.467 4.808 4.340 0.002 0.000 0.249 298 Q C -1.094 174.955 176.000 0.081 0.000 0.914 298 Q CA -0.385 55.463 55.803 0.075 0.000 0.904 298 Q CB 2.095 30.877 28.738 0.072 0.000 1.213 298 Q HN 0.499 nan 8.270 nan 0.000 0.428 299 V N 3.996 123.957 119.914 0.078 0.000 2.487 299 V HA 0.467 4.588 4.120 0.002 0.000 0.298 299 V C 0.031 176.160 176.094 0.058 0.000 1.028 299 V CA -0.640 61.704 62.300 0.073 0.000 0.860 299 V CB 1.619 33.483 31.823 0.069 0.000 0.991 299 V HN 0.603 nan 8.190 nan 0.000 0.427 300 I N 3.759 124.359 120.570 0.051 0.000 2.336 300 I HA 0.519 4.690 4.170 0.002 0.000 0.292 300 I C 1.023 177.133 176.117 -0.011 0.000 0.991 300 I CA -0.193 61.115 61.300 0.013 0.000 1.227 300 I CB 1.575 39.558 38.000 -0.028 0.000 1.366 300 I HN 0.743 nan 8.210 nan 0.000 0.466 301 G N 4.155 112.948 108.800 -0.013 0.000 2.390 301 G HA2 0.438 4.399 3.960 0.002 0.000 0.270 301 G HA3 0.438 4.399 3.960 0.002 0.000 0.270 301 G C 0.486 175.368 174.900 -0.029 0.000 1.211 301 G CA -0.403 44.686 45.100 -0.018 0.000 0.842 301 G HN 0.831 nan 8.290 nan 0.000 0.519 302 G N 1.400 110.186 108.800 -0.024 0.000 2.669 302 G HA2 -0.068 3.893 3.960 0.002 0.000 0.227 302 G HA3 -0.068 3.893 3.960 0.002 0.000 0.227 302 G C 0.321 175.205 174.900 -0.026 0.000 1.210 302 G CA -0.220 44.866 45.100 -0.023 0.000 0.855 302 G HN 0.734 nan 8.290 nan 0.000 0.551 303 N N -0.789 117.895 118.700 -0.026 0.000 2.412 303 N HA 0.317 5.058 4.740 0.002 0.000 0.258 303 N C 0.397 175.897 175.510 -0.018 0.000 1.236 303 N CA 0.520 53.556 53.050 -0.023 0.000 0.882 303 N CB 1.271 39.745 38.487 -0.021 0.000 1.066 303 N HN 0.693 nan 8.380 nan 0.000 0.465 304 V N -0.666 119.237 119.914 -0.018 0.000 3.159 304 V HA 0.725 4.846 4.120 0.002 0.000 0.308 304 V C 0.220 176.303 176.094 -0.018 0.000 1.190 304 V CA -0.827 61.461 62.300 -0.020 0.000 1.037 304 V CB 1.953 33.762 31.823 -0.023 0.000 1.060 304 V HN 0.384 nan 8.190 nan 0.000 0.437 305 V N -1.776 118.125 119.914 -0.022 0.000 3.392 305 V HA 0.465 4.586 4.120 0.002 0.000 0.294 305 V C 0.481 176.560 176.094 -0.026 0.000 1.561 305 V CA 0.733 63.021 62.300 -0.021 0.000 1.056 305 V CB -0.402 31.409 31.823 -0.020 0.000 0.882 305 V HN 1.385 nan 8.190 nan 0.000 0.440 306 T N -3.122 111.409 114.554 -0.039 0.000 2.916 306 T HA 0.826 5.177 4.350 0.002 0.000 0.292 306 T C 1.050 175.695 174.700 -0.091 0.000 1.055 306 T CA 0.220 62.286 62.100 -0.058 0.000 1.009 306 T CB 2.155 70.985 68.868 -0.063 0.000 1.118 306 T HN 0.504 nan 8.240 nan 0.000 0.497 307 A N 1.102 123.837 122.820 -0.142 0.000 1.930 307 A HA 0.305 4.627 4.320 0.002 0.000 0.217 307 A C 2.538 179.881 177.584 -0.402 0.000 1.175 307 A CA 1.706 53.568 52.037 -0.292 0.000 0.627 307 A CB -1.432 17.336 19.000 -0.387 0.000 0.815 307 A HN 1.328 nan 8.150 nan 0.000 0.443 308 A N -0.420 122.236 122.820 -0.273 0.000 1.902 308 A HA -0.231 4.090 4.320 0.002 0.000 0.217 308 A C 2.121 179.610 177.584 -0.159 0.000 1.181 308 A CA 1.701 53.606 52.037 -0.220 0.000 0.623 308 A CB -0.558 18.358 19.000 -0.141 0.000 0.818 308 A HN 0.668 nan 8.150 nan 0.000 0.443 309 Q N -0.680 119.049 119.800 -0.118 0.000 2.079 309 Q HA -0.058 4.284 4.340 0.002 0.000 0.200 309 Q C 2.434 178.389 176.000 -0.075 0.000 0.974 309 Q CA 1.257 57.011 55.803 -0.082 0.000 0.840 309 Q CB -0.405 28.297 28.738 -0.059 0.000 0.898 309 Q HN 0.670 nan 8.270 nan 0.000 0.430 310 A N 1.796 124.574 122.820 -0.071 0.000 1.940 310 A HA -0.251 4.070 4.320 0.002 0.000 0.219 310 A C 2.041 179.626 177.584 0.002 0.000 1.176 310 A CA 1.671 53.703 52.037 -0.008 0.000 0.631 310 A CB -0.497 18.550 19.000 0.078 0.000 0.814 310 A HN 0.242 nan 8.150 nan 0.000 0.446 311 K N -0.053 120.314 120.400 -0.054 0.000 2.032 311 K HA -0.220 4.102 4.320 0.002 0.000 0.209 311 K C 1.813 178.370 176.600 -0.071 0.000 1.048 311 K CA 1.931 58.203 56.287 -0.023 0.000 0.927 311 K CB -0.361 32.074 32.500 -0.108 0.000 0.712 311 K HN 0.687 nan 8.250 nan 0.000 0.441 312 N N 0.253 118.908 118.700 -0.076 0.000 2.120 312 N HA -0.122 4.619 4.740 0.002 0.000 0.188 312 N C 1.859 177.316 175.510 -0.088 0.000 1.024 312 N CA 1.088 54.092 53.050 -0.077 0.000 0.852 312 N CB -0.037 38.404 38.487 -0.078 0.000 1.003 312 N HN 0.147 nan 8.380 nan 0.000 0.424 313 L N 0.635 121.810 121.223 -0.080 0.000 2.156 313 L HA -0.053 4.289 4.340 0.002 0.000 0.208 313 L C 2.018 178.842 176.870 -0.077 0.000 1.095 313 L CA 0.694 55.487 54.840 -0.078 0.000 0.770 313 L CB -0.287 41.740 42.059 -0.054 0.000 0.914 313 L HN 0.219 nan 8.230 nan 0.000 0.439 314 I N -0.195 120.317 120.570 -0.097 0.000 2.333 314 I HA -0.217 3.955 4.170 0.002 0.000 0.246 314 I C 1.979 178.013 176.117 -0.140 0.000 1.106 314 I CA 0.959 62.174 61.300 -0.143 0.000 1.411 314 I CB -0.254 37.574 38.000 -0.287 0.000 1.082 314 I HN 0.206 nan 8.210 nan 0.000 0.420 315 D N 1.276 121.596 120.400 -0.134 0.000 2.178 315 D HA -0.132 4.509 4.640 0.002 0.000 0.201 315 D C 2.174 178.481 176.300 0.011 0.000 0.980 315 D CA 1.362 55.320 54.000 -0.070 0.000 0.842 315 D CB -0.075 40.696 40.800 -0.047 0.000 0.948 315 D HN 0.319 nan 8.370 nan 0.000 0.472 316 A N -0.291 122.514 122.820 -0.025 0.000 2.066 316 A HA 0.289 4.610 4.320 0.002 0.000 0.218 316 A C 1.762 179.386 177.584 0.066 0.000 1.157 316 A CA 1.524 53.542 52.037 -0.033 0.000 0.670 316 A CB -0.138 18.693 19.000 -0.282 0.000 0.804 316 A HN 0.304 nan 8.150 nan 0.000 0.453 317 G N -1.140 107.676 108.800 0.026 0.000 2.141 317 G HA2 -0.018 3.943 3.960 0.002 0.000 0.164 317 G HA3 -0.018 3.943 3.960 0.002 0.000 0.164 317 G C 0.215 175.135 174.900 0.033 0.000 1.009 317 G CA 0.107 45.235 45.100 0.046 0.000 0.677 317 G HN 1.564 nan 8.290 nan 0.000 0.508 318 V N -2.138 117.781 119.914 0.008 0.000 2.963 318 V HA 0.491 4.612 4.120 0.002 0.000 0.306 318 V C 0.915 177.025 176.094 0.027 0.000 1.077 318 V CA 0.590 62.899 62.300 0.016 0.000 1.124 318 V CB 1.237 33.060 31.823 0.000 0.000 0.987 318 V HN 0.110 nan 8.190 nan 0.000 0.487 319 D N 2.143 122.566 120.400 0.039 0.000 2.360 319 D HA 0.330 4.972 4.640 0.002 0.000 0.210 319 D C 0.664 176.991 176.300 0.046 0.000 1.047 319 D CA 1.283 55.311 54.000 0.046 0.000 0.854 319 D CB 1.148 41.982 40.800 0.056 0.000 0.936 319 D HN 0.978 nan 8.370 nan 0.000 0.514 320 G N 0.132 108.954 108.800 0.038 0.000 2.547 320 G HA2 0.523 4.484 3.960 0.002 0.000 0.291 320 G HA3 0.523 4.484 3.960 0.002 0.000 0.291 320 G C -1.853 173.057 174.900 0.017 0.000 1.471 320 G CA -0.705 44.415 45.100 0.035 0.000 0.798 320 G HN 0.005 nan 8.290 nan 0.000 0.504 321 L N 0.426 121.658 121.223 0.014 0.000 2.386 321 L HA 0.633 4.975 4.340 0.002 0.000 0.271 321 L C 0.246 177.109 176.870 -0.012 0.000 0.993 321 L CA -0.903 53.938 54.840 0.002 0.000 0.819 321 L CB 2.500 44.568 42.059 0.016 0.000 1.294 321 L HN 0.539 nan 8.230 nan 0.000 0.414 322 R N 2.351 122.831 120.500 -0.034 0.000 2.207 322 R HA 0.597 4.939 4.340 0.002 0.000 0.334 322 R C -1.406 174.879 176.300 -0.025 0.000 1.013 322 R CA -0.444 55.627 56.100 -0.049 0.000 0.858 322 R CB 1.284 31.528 30.300 -0.093 0.000 1.094 322 R HN 0.420 nan 8.270 nan 0.000 0.457 323 V N 3.910 123.819 119.914 -0.008 0.000 2.435 323 V HA 0.810 4.931 4.120 0.002 0.000 0.290 323 V C 0.261 176.357 176.094 0.003 0.000 1.030 323 V CA -0.078 62.222 62.300 0.001 0.000 0.881 323 V CB 1.524 33.356 31.823 0.015 0.000 0.983 323 V HN 1.032 nan 8.190 nan 0.000 0.445 324 G N 4.537 113.333 108.800 -0.007 0.000 2.301 324 G HA2 0.426 4.388 3.960 0.002 0.000 0.290 324 G HA3 0.426 4.388 3.960 0.002 0.000 0.290 324 G C -1.450 173.442 174.900 -0.014 0.000 1.669 324 G CA -0.502 44.592 45.100 -0.010 0.000 0.945 324 G HN 0.874 nan 8.290 nan 0.000 0.710 325 M N 2.175 121.765 119.600 -0.018 0.000 2.396 325 M HA 0.495 4.977 4.480 0.002 0.000 0.222 325 M C 0.624 176.914 176.300 -0.017 0.000 0.972 325 M CA 1.012 56.303 55.300 -0.014 0.000 0.887 325 M CB 0.805 33.396 32.600 -0.014 0.000 2.378 325 M HN 2.670 nan 8.290 nan 0.000 0.446 326 G N 2.274 111.067 108.800 -0.012 0.000 2.259 326 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 326 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 326 G C -0.069 174.821 174.900 -0.015 0.000 1.001 326 G CA 0.030 45.121 45.100 -0.013 0.000 0.627 326 G HN 1.302 nan 8.290 nan 0.000 0.501 327 C N 0.015 119.303 119.300 -0.019 0.000 2.354 327 C HA 1.027 5.488 4.460 0.002 0.000 0.381 327 C C 1.513 176.506 174.990 0.005 0.000 1.240 327 C CA -0.111 58.897 59.018 -0.018 0.000 2.089 327 C CB 0.910 28.623 27.740 -0.044 0.000 2.234 327 C HN 2.540 nan 8.230 nan 0.000 0.544 328 G N 1.018 109.830 108.800 0.021 0.000 2.828 328 G HA2 0.069 4.030 3.960 0.002 0.000 0.463 328 G HA3 0.069 4.030 3.960 0.002 0.000 0.463 328 G C -0.272 174.644 174.900 0.026 0.000 1.394 328 G CA -0.243 44.877 45.100 0.033 0.000 0.862 328 G HN 1.447 nan 8.290 nan 0.000 0.540 329 S N -0.906 114.811 115.700 0.028 0.000 2.563 329 S HA 0.433 4.904 4.470 0.002 0.000 0.269 329 S C 0.817 175.426 174.600 0.015 0.000 1.364 329 S CA 0.675 58.887 58.200 0.021 0.000 1.010 329 S CB 0.346 63.558 63.200 0.020 0.000 0.877 329 S HN 0.685 nan 8.310 nan 0.000 0.549 330 I N 0.129 120.706 120.570 0.011 0.000 2.689 330 I HA 0.439 4.611 4.170 0.002 0.000 0.299 330 I C -0.856 175.265 176.117 0.006 0.000 1.059 330 I CA -0.637 60.668 61.300 0.009 0.000 1.055 330 I CB 2.015 40.020 38.000 0.007 0.000 1.243 330 I HN 0.539 nan 8.210 nan 0.000 0.425 331 C N 3.826 123.130 119.300 0.007 0.000 2.634 331 C HA 0.403 4.865 4.460 0.002 0.000 0.313 331 C C 1.727 176.719 174.990 0.003 0.000 1.198 331 C CA -0.727 58.294 59.018 0.005 0.000 1.605 331 C CB 1.515 29.260 27.740 0.008 0.000 2.196 331 C HN 0.895 nan 8.230 nan 0.000 0.486 332 I N -0.188 120.382 120.570 0.000 0.000 2.361 332 I HA -0.098 4.073 4.170 0.002 0.000 0.251 332 I C 1.583 177.700 176.117 -0.001 0.000 1.133 332 I CA 1.898 63.198 61.300 -0.001 0.000 1.413 332 I CB -0.787 37.210 38.000 -0.004 0.000 1.073 332 I HN 0.696 nan 8.210 nan 0.000 0.424 333 T N 0.512 115.066 114.554 0.000 0.000 3.163 333 T HA 0.029 4.380 4.350 0.002 0.000 0.260 333 T C 0.200 174.903 174.700 0.005 0.000 1.156 333 T CA 0.816 62.917 62.100 0.001 0.000 1.072 333 T CB -0.270 68.598 68.868 0.001 0.000 0.937 333 T HN 0.466 nan 8.240 nan 0.000 0.528 334 Q N 1.137 120.941 119.800 0.007 0.000 3.891 334 Q HA 0.246 4.587 4.340 0.002 0.000 0.190 334 Q C -1.284 174.720 176.000 0.007 0.000 0.886 334 Q CA -0.237 55.571 55.803 0.009 0.000 0.747 334 Q CB 0.888 29.635 28.738 0.015 0.000 1.476 334 Q HN 0.349 nan 8.270 nan 0.000 0.452 335 E N -0.231 119.972 120.200 0.004 0.000 2.349 335 E HA 0.398 4.749 4.350 0.002 0.000 0.262 335 E C -0.383 176.219 176.600 0.003 0.000 1.088 335 E CA -0.846 55.556 56.400 0.003 0.000 0.899 335 E CB 1.142 30.843 29.700 0.002 0.000 1.044 335 E HN 0.183 nan 8.360 nan 0.000 0.420 336 V N 2.585 122.501 119.914 0.002 0.000 2.583 336 V HA 0.216 4.338 4.120 0.002 0.000 0.287 336 V C -0.127 175.967 176.094 0.000 0.000 1.051 336 V CA 0.061 62.362 62.300 0.001 0.000 1.010 336 V CB 0.892 32.715 31.823 -0.000 0.000 0.988 336 V HN 0.722 nan 8.190 nan 0.000 0.478 337 M N 5.382 124.982 119.600 -0.000 0.000 2.318 337 M HA 0.557 5.038 4.480 0.002 0.000 0.214 337 M C 1.491 177.790 176.300 -0.002 0.000 0.737 337 M CA 0.948 56.248 55.300 -0.000 0.000 1.877 337 M CB 0.240 32.840 32.600 0.000 0.000 1.115 337 M HN 0.628 nan 8.290 nan 0.000 0.908 338 A N -0.841 121.978 122.820 -0.002 0.000 2.147 338 A HA 0.188 4.510 4.320 0.002 0.000 0.211 338 A C 0.346 177.927 177.584 -0.004 0.000 1.160 338 A CA 0.124 52.159 52.037 -0.003 0.000 0.781 338 A CB -0.558 18.441 19.000 -0.002 0.000 0.842 338 A HN 0.631 nan 8.150 nan 0.000 0.475 339 C N -0.236 119.062 119.300 -0.004 0.000 2.388 339 C HA 0.738 5.199 4.460 0.002 0.000 0.362 339 C C 0.934 175.920 174.990 -0.008 0.000 1.266 339 C CA 0.384 59.398 59.018 -0.006 0.000 2.028 339 C CB 0.139 27.875 27.740 -0.006 0.000 2.440 339 C HN 0.809 nan 8.230 nan 0.000 0.547 340 G N 2.306 111.100 108.800 -0.010 0.000 2.327 340 G HA2 0.586 4.548 3.960 0.002 0.000 0.291 340 G HA3 0.586 4.548 3.960 0.002 0.000 0.291 340 G C -1.848 173.043 174.900 -0.015 0.000 1.290 340 G CA -0.745 44.347 45.100 -0.013 0.000 0.857 340 G HN 0.783 nan 8.290 nan 0.000 0.520 341 R N -0.160 120.327 120.500 -0.021 0.000 2.633 341 R HA 0.466 4.807 4.340 0.002 0.000 0.255 341 R C -3.073 173.205 176.300 -0.037 0.000 1.106 341 R CA -1.186 54.902 56.100 -0.021 0.000 0.959 341 R CB 2.220 32.510 30.300 -0.017 0.000 1.259 341 R HN 0.398 nan 8.270 nan 0.000 0.453 342 P HA -0.056 nan 4.420 nan 0.000 0.262 342 P C -0.195 177.044 177.300 -0.102 0.000 1.182 342 P CA 0.224 63.286 63.100 -0.063 0.000 0.761 342 P CB 0.915 32.599 31.700 -0.026 0.000 0.795 343 Q N 3.708 123.383 119.800 -0.209 0.000 2.096 343 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 343 Q C 2.185 178.013 176.000 -0.288 0.000 0.982 343 Q CA 2.560 58.184 55.803 -0.298 0.000 0.850 343 Q CB -1.162 27.269 28.738 -0.512 0.000 0.901 343 Q HN 0.635 nan 8.270 nan 0.000 0.422 344 G N -1.013 107.597 108.800 -0.316 0.000 2.491 344 G HA2 -0.306 3.656 3.960 0.002 0.000 0.218 344 G HA3 -0.306 3.656 3.960 0.002 0.000 0.218 344 G C 1.478 176.391 174.900 0.021 0.000 1.180 344 G CA 1.437 46.553 45.100 0.027 0.000 0.774 344 G HN 0.454 nan 8.290 nan 0.000 0.562 345 T N 1.564 116.163 114.554 0.074 0.000 2.746 345 T HA 0.024 4.375 4.350 0.002 0.000 0.267 345 T C 2.805 177.504 174.700 -0.001 0.000 1.039 345 T CA 1.601 63.739 62.100 0.063 0.000 1.142 345 T CB -0.418 68.528 68.868 0.129 0.000 0.866 345 T HN 0.408 nan 8.240 nan 0.000 0.444 346 A N 1.084 123.897 122.820 -0.013 0.000 1.865 346 A HA -0.097 4.224 4.320 0.002 0.000 0.217 346 A C 2.592 180.167 177.584 -0.016 0.000 1.191 346 A CA 1.726 53.753 52.037 -0.016 0.000 0.623 346 A CB -1.161 17.822 19.000 -0.027 0.000 0.826 346 A HN 0.348 nan 8.150 nan 0.000 0.444 347 V N -1.367 118.544 119.914 -0.006 0.000 2.287 347 V HA -0.301 3.820 4.120 0.002 0.000 0.248 347 V C 2.377 178.457 176.094 -0.024 0.000 1.053 347 V CA 2.282 64.593 62.300 0.019 0.000 1.027 347 V CB -1.089 30.790 31.823 0.093 0.000 0.646 347 V HN 0.706 nan 8.190 nan 0.000 0.447 348 Y N 1.229 121.376 120.300 -0.255 0.000 2.114 348 Y HA -0.207 4.344 4.550 0.002 0.000 0.284 348 Y C 2.560 178.356 175.900 -0.174 0.000 1.143 348 Y CA 1.787 59.666 58.100 -0.368 0.000 1.135 348 Y CB -0.197 37.697 38.460 -0.944 0.000 0.980 348 Y HN 0.042 nan 8.280 nan 0.000 0.499 349 K N -0.357 119.941 120.400 -0.170 0.000 2.097 349 K HA -0.082 4.239 4.320 0.002 0.000 0.205 349 K C 2.148 178.691 176.600 -0.096 0.000 1.050 349 K CA 1.394 57.592 56.287 -0.148 0.000 0.938 349 K CB -0.720 31.776 32.500 -0.007 0.000 0.718 349 K HN 0.326 nan 8.250 nan 0.000 0.442 350 V N 1.187 121.072 119.914 -0.049 0.000 2.407 350 V HA -0.118 4.004 4.120 0.002 0.000 0.245 350 V C 2.402 178.524 176.094 0.046 0.000 1.041 350 V CA 1.641 63.952 62.300 0.019 0.000 1.040 350 V CB -0.576 31.258 31.823 0.018 0.000 0.671 350 V HN 0.231 nan 8.190 nan 0.000 0.455 351 A N -0.181 122.637 122.820 -0.004 0.000 1.969 351 A HA -0.256 4.066 4.320 0.002 0.000 0.218 351 A C 2.218 179.826 177.584 0.039 0.000 1.169 351 A CA 1.916 53.975 52.037 0.037 0.000 0.635 351 A CB -0.464 18.566 19.000 0.050 0.000 0.810 351 A HN 0.616 nan 8.150 nan 0.000 0.445 352 E N -1.812 118.349 120.200 -0.065 0.000 2.153 352 E HA -0.229 4.123 4.350 0.002 0.000 0.194 352 E C 1.703 178.285 176.600 -0.030 0.000 0.988 352 E CA 1.475 57.824 56.400 -0.086 0.000 0.811 352 E CB -0.268 29.260 29.700 -0.287 0.000 0.746 352 E HN 0.750 nan 8.360 nan 0.000 0.466 353 Y N -0.176 120.088 120.300 -0.060 0.000 2.347 353 Y HA 0.172 4.723 4.550 0.002 0.000 0.294 353 Y C 1.925 177.910 175.900 0.140 0.000 1.117 353 Y CA 1.090 59.209 58.100 0.032 0.000 1.184 353 Y CB -0.326 38.164 38.460 0.050 0.000 1.047 353 Y HN 0.102 nan 8.280 nan 0.000 0.546 354 A N 1.686 124.579 122.820 0.121 0.000 1.930 354 A HA -0.192 4.130 4.320 0.002 0.000 0.217 354 A C 2.251 179.859 177.584 0.041 0.000 1.175 354 A CA 1.743 53.845 52.037 0.108 0.000 0.627 354 A CB -0.763 18.303 19.000 0.111 0.000 0.815 354 A HN 0.638 nan 8.150 nan 0.000 0.443 355 R N -0.639 119.833 120.500 -0.045 0.000 2.193 355 R HA -0.068 4.273 4.340 0.002 0.000 0.229 355 R C 2.090 178.262 176.300 -0.214 0.000 1.110 355 R CA 1.232 57.268 56.100 -0.107 0.000 0.988 355 R CB -0.523 29.680 30.300 -0.162 0.000 0.871 355 R HN 0.410 nan 8.270 nan 0.000 0.458 356 R N 0.681 120.971 120.500 -0.348 0.000 2.159 356 R HA -0.108 4.234 4.340 0.002 0.000 0.237 356 R C 0.288 176.103 176.300 -0.808 0.000 1.131 356 R CA 1.322 57.031 56.100 -0.652 0.000 0.982 356 R CB -0.017 29.686 30.300 -0.996 0.000 0.868 356 R HN 0.360 nan 8.270 nan 0.000 0.453 357 F N -0.966 118.855 119.950 -0.214 0.000 2.654 357 F HA 0.346 4.874 4.527 0.002 0.000 0.303 357 F C 1.229 176.974 175.800 -0.093 0.000 1.099 357 F CA 0.252 58.164 58.000 -0.147 0.000 1.270 357 F CB 0.818 39.725 39.000 -0.154 0.000 1.024 357 F HN 0.124 nan 8.300 nan 0.000 0.548 358 G N 1.071 109.883 108.800 0.019 0.000 2.198 358 G HA2 -0.259 3.703 3.960 0.002 0.000 0.260 358 G HA3 -0.259 3.703 3.960 0.002 0.000 0.260 358 G C -0.184 174.746 174.900 0.050 0.000 1.025 358 G CA 0.190 45.302 45.100 0.019 0.000 0.769 358 G HN 0.194 nan 8.290 nan 0.000 0.507 359 V N 1.630 121.587 119.914 0.071 0.000 2.318 359 V HA 0.362 4.483 4.120 0.002 0.000 0.271 359 V C -1.352 174.775 176.094 0.055 0.000 1.030 359 V CA -1.605 60.734 62.300 0.064 0.000 0.844 359 V CB 1.374 33.237 31.823 0.067 0.000 1.015 359 V HN 0.149 nan 8.190 nan 0.000 0.460 360 P HA 0.244 nan 4.420 nan 0.000 0.268 360 P C -0.497 176.834 177.300 0.051 0.000 1.208 360 P CA 0.137 63.269 63.100 0.052 0.000 0.777 360 P CB 0.718 32.450 31.700 0.052 0.000 0.875 361 I N 2.214 122.817 120.570 0.054 0.000 2.509 361 I HA 0.374 4.545 4.170 0.002 0.000 0.293 361 I C -0.119 176.025 176.117 0.046 0.000 1.020 361 I CA -0.808 60.520 61.300 0.047 0.000 1.088 361 I CB 1.654 39.686 38.000 0.052 0.000 1.267 361 I HN 0.107 nan 8.210 nan 0.000 0.430 362 I N 5.330 125.919 120.570 0.030 0.000 2.330 362 I HA 0.374 4.546 4.170 0.002 0.000 0.289 362 I C 0.422 176.560 176.117 0.036 0.000 1.001 362 I CA -0.537 60.779 61.300 0.027 0.000 1.193 362 I CB 1.634 39.628 38.000 -0.010 0.000 1.345 362 I HN 0.576 nan 8.210 nan 0.000 0.461 363 A N 4.736 127.595 122.820 0.064 0.000 2.539 363 A HA 0.195 4.516 4.320 0.002 0.000 0.306 363 A C -0.298 177.340 177.584 0.091 0.000 1.392 363 A CA -0.150 51.947 52.037 0.100 0.000 1.060 363 A CB -0.288 18.802 19.000 0.150 0.000 1.134 363 A HN 0.686 nan 8.150 nan 0.000 0.542 364 D N 2.377 122.814 120.400 0.062 0.000 2.373 364 D HA 0.518 5.159 4.640 0.002 0.000 0.227 364 D C 0.290 176.625 176.300 0.058 0.000 1.091 364 D CA 1.146 55.173 54.000 0.044 0.000 0.840 364 D CB 0.620 41.418 40.800 -0.004 0.000 1.060 364 D HN 1.136 nan 8.370 nan 0.000 0.502 365 G N 1.781 110.632 108.800 0.085 0.000 2.770 365 G HA2 0.451 4.412 3.960 0.002 0.000 0.686 365 G HA3 0.451 4.412 3.960 0.002 0.000 0.686 365 G C 0.658 175.634 174.900 0.127 0.000 1.180 365 G CA -0.073 45.077 45.100 0.083 0.000 0.767 365 G HN 1.353 nan 8.290 nan 0.000 0.646 366 G N -0.287 108.586 108.800 0.120 0.000 2.176 366 G HA2 -0.119 3.842 3.960 0.002 0.000 0.253 366 G HA3 -0.119 3.842 3.960 0.002 0.000 0.253 366 G C 0.588 175.639 174.900 0.252 0.000 0.979 366 G CA 0.520 45.707 45.100 0.144 0.000 0.641 366 G HN 1.653 nan 8.290 nan 0.000 0.530 367 I N 1.081 121.804 120.570 0.254 0.000 2.533 367 I HA 0.214 4.385 4.170 0.002 0.000 0.284 367 I C 1.225 177.521 176.117 0.298 0.000 1.109 367 I CA 0.824 62.293 61.300 0.282 0.000 1.412 367 I CB 0.907 39.012 38.000 0.174 0.000 1.396 367 I HN 0.378 nan 8.210 nan 0.000 0.543 368 Q N 3.251 123.289 119.800 0.396 0.000 2.210 368 Q HA 0.128 4.469 4.340 0.002 0.000 0.252 368 Q C 0.009 176.022 176.000 0.022 0.000 0.811 368 Q CA 0.135 56.047 55.803 0.181 0.000 0.953 368 Q CB 1.249 30.098 28.738 0.184 0.000 1.136 368 Q HN 0.883 nan 8.270 nan 0.000 0.491 369 T N -4.401 110.088 114.554 -0.107 0.000 2.762 369 T HA 0.306 4.658 4.350 0.002 0.000 0.301 369 T C 0.761 175.403 174.700 -0.096 0.000 1.299 369 T CA -0.666 61.358 62.100 -0.127 0.000 1.005 369 T CB 1.043 69.747 68.868 -0.273 0.000 1.377 369 T HN -0.226 nan 8.240 nan 0.000 0.504 370 V N 1.186 121.046 119.914 -0.089 0.000 2.343 370 V HA -0.005 4.116 4.120 0.002 0.000 0.247 370 V C 2.885 178.920 176.094 -0.100 0.000 1.051 370 V CA 2.651 64.885 62.300 -0.110 0.000 1.036 370 V CB -1.399 30.322 31.823 -0.171 0.000 0.654 370 V HN 1.119 nan 8.190 nan 0.000 0.451 371 G N -1.019 107.709 108.800 -0.119 0.000 2.469 371 G HA2 -0.308 3.653 3.960 0.002 0.000 0.219 371 G HA3 -0.308 3.653 3.960 0.002 0.000 0.219 371 G C 1.370 176.241 174.900 -0.049 0.000 1.150 371 G CA 1.139 46.185 45.100 -0.090 0.000 0.763 371 G HN 0.563 nan 8.290 nan 0.000 0.561 372 H N 0.064 119.029 119.070 -0.174 0.000 2.353 372 H HA -0.006 4.551 4.556 0.002 0.000 0.300 372 H C 2.863 177.929 175.328 -0.438 0.000 1.090 372 H CA 0.993 56.820 56.048 -0.369 0.000 1.327 372 H CB -0.741 28.874 29.762 -0.246 0.000 1.383 372 H HN 0.198 nan 8.280 nan 0.000 0.508 373 V N 0.535 120.392 119.914 -0.094 0.000 2.287 373 V HA -0.207 3.914 4.120 0.002 0.000 0.248 373 V C 2.720 178.767 176.094 -0.078 0.000 1.053 373 V CA 1.725 63.971 62.300 -0.090 0.000 1.027 373 V CB -0.925 30.870 31.823 -0.047 0.000 0.646 373 V HN 0.368 nan 8.190 nan 0.000 0.447 374 V N -0.422 119.460 119.914 -0.053 0.000 2.594 374 V HA -0.252 3.869 4.120 0.002 0.000 0.253 374 V C 2.353 178.468 176.094 0.036 0.000 1.069 374 V CA 2.220 64.516 62.300 -0.007 0.000 1.082 374 V CB -0.496 31.326 31.823 -0.002 0.000 0.680 374 V HN 0.568 nan 8.190 nan 0.000 0.469 375 K N 0.241 120.644 120.400 0.005 0.000 2.062 375 K HA 0.107 4.428 4.320 0.002 0.000 0.205 375 K C 2.402 179.092 176.600 0.151 0.000 1.051 375 K CA 1.259 57.634 56.287 0.147 0.000 0.941 375 K CB -0.459 32.105 32.500 0.106 0.000 0.719 375 K HN 0.575 nan 8.250 nan 0.000 0.440 376 A N 1.509 124.288 122.820 -0.068 0.000 1.908 376 A HA -0.158 4.163 4.320 0.002 0.000 0.218 376 A C 2.110 179.752 177.584 0.098 0.000 1.181 376 A CA 1.377 53.449 52.037 0.059 0.000 0.627 376 A CB -0.695 18.285 19.000 -0.034 0.000 0.818 376 A HN 0.149 nan 8.150 nan 0.000 0.445 377 L N -0.945 120.314 121.223 0.060 0.000 2.056 377 L HA -0.146 4.195 4.340 0.002 0.000 0.207 377 L C 3.072 179.993 176.870 0.084 0.000 1.078 377 L CA 1.009 55.888 54.840 0.066 0.000 0.749 377 L CB -0.615 41.471 42.059 0.045 0.000 0.901 377 L HN 0.416 nan 8.230 nan 0.000 0.433 378 A N 0.092 122.984 122.820 0.120 0.000 2.024 378 A HA -0.132 4.189 4.320 0.002 0.000 0.220 378 A C 2.140 179.809 177.584 0.142 0.000 1.164 378 A CA 1.310 53.440 52.037 0.155 0.000 0.643 378 A CB -0.651 18.500 19.000 0.251 0.000 0.806 378 A HN 0.416 nan 8.150 nan 0.000 0.451 379 L N -1.807 119.500 121.223 0.139 0.000 2.599 379 L HA 0.178 4.520 4.340 0.002 0.000 0.230 379 L C 1.720 178.591 176.870 0.001 0.000 1.141 379 L CA 0.619 55.492 54.840 0.055 0.000 0.877 379 L CB -0.110 41.976 42.059 0.046 0.000 1.009 379 L HN 0.603 nan 8.230 nan 0.000 0.447 380 G N -0.751 108.053 108.800 0.007 0.000 2.336 380 G HA2 -0.173 3.788 3.960 0.002 0.000 0.194 380 G HA3 -0.173 3.788 3.960 0.002 0.000 0.194 380 G C 0.410 175.360 174.900 0.083 0.000 0.999 380 G CA -0.202 44.922 45.100 0.040 0.000 0.669 380 G HN 0.378 nan 8.290 nan 0.000 0.482 381 A N 0.697 123.563 122.820 0.076 0.000 2.445 381 A HA 0.705 5.026 4.320 0.002 0.000 0.242 381 A C 1.470 179.097 177.584 0.071 0.000 1.075 381 A CA 1.308 53.391 52.037 0.076 0.000 0.777 381 A CB 0.614 19.664 19.000 0.083 0.000 1.013 381 A HN 0.799 nan 8.150 nan 0.000 0.493 382 S N -0.369 115.371 115.700 0.067 0.000 2.439 382 S HA 0.089 4.561 4.470 0.002 0.000 0.224 382 S C 0.958 175.591 174.600 0.055 0.000 1.029 382 S CA 1.155 59.392 58.200 0.061 0.000 0.946 382 S CB -0.051 63.185 63.200 0.059 0.000 0.797 382 S HN 1.101 nan 8.310 nan 0.000 0.504 383 T N -1.273 113.315 114.554 0.057 0.000 2.812 383 T HA 0.740 5.091 4.350 0.002 0.000 0.294 383 T C -1.033 173.701 174.700 0.057 0.000 1.159 383 T CA -0.766 61.368 62.100 0.057 0.000 1.008 383 T CB 1.764 70.673 68.868 0.068 0.000 1.289 383 T HN -0.159 nan 8.240 nan 0.000 0.514 384 V N 1.340 121.288 119.914 0.057 0.000 2.709 384 V HA 0.588 4.709 4.120 0.002 0.000 0.308 384 V C -0.485 175.648 176.094 0.066 0.000 1.062 384 V CA -0.927 61.408 62.300 0.060 0.000 0.901 384 V CB 1.880 33.732 31.823 0.049 0.000 1.003 384 V HN 1.059 nan 8.190 nan 0.000 0.425 385 M N 5.398 125.036 119.600 0.062 0.000 2.180 385 M HA 0.676 5.157 4.480 0.002 0.000 0.350 385 M C -1.110 175.235 176.300 0.076 0.000 1.125 385 M CA -0.176 55.159 55.300 0.058 0.000 1.031 385 M CB 1.126 33.733 32.600 0.012 0.000 1.623 385 M HN 0.663 nan 8.290 nan 0.000 0.451 386 M N 3.682 123.336 119.600 0.090 0.000 2.393 386 M HA 0.499 4.980 4.480 0.002 0.000 0.316 386 M C 0.335 176.691 176.300 0.093 0.000 1.087 386 M CA -0.486 54.876 55.300 0.103 0.000 0.937 386 M CB 2.142 34.819 32.600 0.129 0.000 1.668 386 M HN 0.874 nan 8.290 nan 0.000 0.438 387 G N 0.083 108.933 108.800 0.083 0.000 2.478 387 G HA2 0.020 3.981 3.960 0.002 0.000 0.211 387 G HA3 0.020 3.981 3.960 0.002 0.000 0.211 387 G C 1.233 176.167 174.900 0.057 0.000 1.726 387 G CA 0.460 45.598 45.100 0.064 0.000 0.725 387 G HN 0.695 nan 8.290 nan 0.000 0.654 388 S N 0.568 116.299 115.700 0.051 0.000 2.419 388 S HA -0.096 4.375 4.470 0.002 0.000 0.235 388 S C 2.263 176.884 174.600 0.035 0.000 1.019 388 S CA 1.444 59.666 58.200 0.037 0.000 0.982 388 S CB -0.312 62.911 63.200 0.038 0.000 0.789 388 S HN 0.204 nan 8.310 nan 0.000 0.490 389 L N 0.608 121.874 121.223 0.072 0.000 2.362 389 L HA 0.292 4.633 4.340 0.002 0.000 0.219 389 L C 1.801 178.689 176.870 0.030 0.000 1.134 389 L CA 1.313 56.205 54.840 0.086 0.000 0.807 389 L CB -0.418 41.753 42.059 0.187 0.000 0.927 389 L HN 0.391 nan 8.230 nan 0.000 0.447 390 L N -1.906 119.343 121.223 0.043 0.000 2.638 390 L HA 0.236 4.577 4.340 0.002 0.000 0.232 390 L C 2.329 179.180 176.870 -0.031 0.000 1.099 390 L CA 0.553 55.400 54.840 0.013 0.000 0.883 390 L CB -0.530 41.584 42.059 0.091 0.000 1.136 390 L HN 0.180 nan 8.230 nan 0.000 0.492 391 A N 0.861 123.669 122.820 -0.020 0.000 2.032 391 A HA -0.122 4.200 4.320 0.002 0.000 0.221 391 A C 2.058 179.611 177.584 -0.051 0.000 1.165 391 A CA 1.793 53.816 52.037 -0.024 0.000 0.645 391 A CB -0.311 18.680 19.000 -0.015 0.000 0.807 391 A HN 0.360 nan 8.150 nan 0.000 0.453 392 A N -0.221 122.542 122.820 -0.094 0.000 2.415 392 A HA 0.426 4.747 4.320 0.002 0.000 0.248 392 A C 1.051 178.551 177.584 -0.140 0.000 1.299 392 A CA 0.630 52.599 52.037 -0.112 0.000 0.899 392 A CB -0.854 18.068 19.000 -0.129 0.000 0.997 392 A HN 0.550 nan 8.150 nan 0.000 0.506 393 T N -4.505 109.973 114.554 -0.127 0.000 2.902 393 T HA 0.344 4.696 4.350 0.002 0.000 0.280 393 T C 1.205 175.874 174.700 -0.052 0.000 0.992 393 T CA 0.377 62.410 62.100 -0.112 0.000 1.015 393 T CB 0.943 69.759 68.868 -0.087 0.000 1.044 393 T HN 0.057 nan 8.240 nan 0.000 0.520 394 T N 1.178 115.712 114.554 -0.034 0.000 2.699 394 T HA -0.111 4.240 4.350 0.002 0.000 0.268 394 T C 1.460 176.159 174.700 -0.002 0.000 1.036 394 T CA 1.840 63.932 62.100 -0.013 0.000 1.147 394 T CB -0.408 68.460 68.868 -0.000 0.000 0.862 394 T HN 0.754 nan 8.240 nan 0.000 0.446 395 E N 1.066 121.267 120.200 0.002 0.000 2.511 395 E HA 0.304 4.655 4.350 0.002 0.000 0.196 395 E C 0.649 177.257 176.600 0.013 0.000 1.066 395 E CA 0.011 56.414 56.400 0.006 0.000 0.871 395 E CB -0.129 29.571 29.700 -0.001 0.000 0.863 395 E HN 0.500 nan 8.360 nan 0.000 0.520 396 A N 2.600 125.424 122.820 0.008 0.000 2.409 396 A HA 0.301 4.622 4.320 0.002 0.000 0.262 396 A C -2.080 175.517 177.584 0.021 0.000 1.113 396 A CA -1.488 50.558 52.037 0.015 0.000 0.790 396 A CB -0.099 18.901 19.000 -0.000 0.000 1.046 396 A HN -0.036 nan 8.150 nan 0.000 0.496 397 P HA 0.300 nan 4.420 nan 0.000 0.266 397 P C 0.240 177.553 177.300 0.022 0.000 1.186 397 P CA 1.068 64.195 63.100 0.045 0.000 0.767 397 P CB 0.537 32.279 31.700 0.070 0.000 0.820 398 G N 0.548 109.363 108.800 0.026 0.000 3.162 398 G HA2 0.083 4.045 3.960 0.002 0.000 0.599 398 G HA3 0.083 4.045 3.960 0.002 0.000 0.599 398 G C -0.482 174.425 174.900 0.013 0.000 1.335 398 G CA -0.213 44.895 45.100 0.012 0.000 1.091 398 G HN 0.811 nan 8.290 nan 0.000 0.570 451 G N 0.650 109.390 108.800 -0.100 0.000 2.681 451 G HA2 -0.265 3.696 3.960 0.002 0.000 0.220 451 G HA3 -0.265 3.696 3.960 0.002 0.000 0.220 451 G C -0.520 174.362 174.900 -0.030 0.000 1.353 451 G CA -0.197 44.874 45.100 -0.048 0.000 0.872 451 G HN 0.382 nan 8.290 nan 0.000 0.557 452 S N -0.924 114.786 115.700 0.017 0.000 2.601 452 S HA 0.478 4.950 4.470 0.002 0.000 0.271 452 S C 1.954 176.612 174.600 0.097 0.000 1.305 452 S CA -0.192 58.034 58.200 0.044 0.000 1.022 452 S CB 0.568 63.800 63.200 0.053 0.000 0.940 452 S HN 0.743 nan 8.310 nan 0.000 0.525 453 I N 3.177 123.806 120.570 0.098 0.000 2.423 453 I HA -0.124 4.047 4.170 0.002 0.000 0.254 453 I C 2.255 178.466 176.117 0.156 0.000 1.151 453 I CA 1.403 62.796 61.300 0.155 0.000 1.421 453 I CB -1.294 36.764 38.000 0.098 0.000 1.079 453 I HN 0.736 nan 8.210 nan 0.000 0.431 454 Q N 0.177 120.051 119.800 0.124 0.000 2.439 454 Q HA -0.135 4.207 4.340 0.002 0.000 0.211 454 Q C 1.975 178.054 176.000 0.133 0.000 0.978 454 Q CA 1.069 56.953 55.803 0.136 0.000 0.897 454 Q CB 0.167 28.992 28.738 0.145 0.000 0.956 454 Q HN 0.294 nan 8.270 nan 0.000 0.483 455 K N -1.763 118.724 120.400 0.145 0.000 2.306 455 K HA 0.087 4.409 4.320 0.002 0.000 0.200 455 K C 1.508 178.233 176.600 0.208 0.000 1.083 455 K CA 0.220 56.593 56.287 0.143 0.000 0.959 455 K CB -0.202 32.364 32.500 0.109 0.000 0.994 455 K HN 0.130 nan 8.250 nan 0.000 0.492 456 F N 2.451 122.440 119.950 0.065 0.000 2.084 456 F HA -0.166 4.362 4.527 0.002 0.000 0.296 456 F C 2.103 178.000 175.800 0.161 0.000 1.111 456 F CA 1.057 59.117 58.000 0.100 0.000 1.224 456 F CB -0.464 38.570 39.000 0.057 0.000 0.991 456 F HN -0.314 nan 8.300 nan 0.000 0.471 457 V N 1.299 121.259 119.914 0.077 0.000 2.332 457 V HA -0.250 3.871 4.120 0.002 0.000 0.248 457 V C -0.502 175.564 176.094 -0.047 0.000 1.055 457 V CA 2.397 64.674 62.300 -0.040 0.000 1.038 457 V CB -1.794 30.058 31.823 0.049 0.000 0.651 457 V HN 0.215 nan 8.190 nan 0.000 0.450 458 P HA -0.178 nan 4.420 nan 0.000 0.218 458 P C 1.509 178.812 177.300 0.006 0.000 1.149 458 P CA 1.297 64.414 63.100 0.029 0.000 0.817 458 P CB -0.102 31.639 31.700 0.068 0.000 0.785 459 Y N 0.303 120.528 120.300 -0.124 0.000 2.242 459 Y HA -0.119 4.432 4.550 0.002 0.000 0.291 459 Y C 1.879 177.645 175.900 -0.222 0.000 1.137 459 Y CA 1.384 59.390 58.100 -0.158 0.000 1.181 459 Y CB -0.965 37.397 38.460 -0.162 0.000 0.989 459 Y HN -0.197 nan 8.280 nan 0.000 0.527 460 L N -0.488 120.500 121.223 -0.391 0.000 2.109 460 L HA -0.175 4.166 4.340 0.002 0.000 0.207 460 L C 2.377 179.085 176.870 -0.269 0.000 1.086 460 L CA 1.070 55.658 54.840 -0.420 0.000 0.760 460 L CB -0.494 41.352 42.059 -0.356 0.000 0.910 460 L HN 0.251 nan 8.230 nan 0.000 0.437 461 I N 0.171 120.637 120.570 -0.172 0.000 2.179 461 I HA -0.297 3.874 4.170 0.002 0.000 0.242 461 I C 2.850 178.917 176.117 -0.083 0.000 1.088 461 I CA 1.285 62.529 61.300 -0.093 0.000 1.357 461 I CB -0.483 37.491 38.000 -0.044 0.000 1.051 461 I HN 0.202 nan 8.210 nan 0.000 0.409 462 A N 0.980 123.737 122.820 -0.105 0.000 1.908 462 A HA -0.145 4.176 4.320 0.002 0.000 0.218 462 A C 2.435 179.984 177.584 -0.059 0.000 1.181 462 A CA 1.986 53.996 52.037 -0.046 0.000 0.627 462 A CB -1.465 17.484 19.000 -0.085 0.000 0.818 462 A HN 0.477 nan 8.150 nan 0.000 0.445 463 G N 0.019 108.656 108.800 -0.271 0.000 2.421 463 G HA2 -0.200 3.761 3.960 0.002 0.000 0.216 463 G HA3 -0.200 3.761 3.960 0.002 0.000 0.216 463 G C 1.524 176.362 174.900 -0.103 0.000 1.171 463 G CA 1.172 46.108 45.100 -0.273 0.000 0.775 463 G HN 0.482 nan 8.290 nan 0.000 0.543 464 I N 0.274 120.785 120.570 -0.098 0.000 2.226 464 I HA -0.210 3.961 4.170 0.002 0.000 0.245 464 I C 3.025 179.145 176.117 0.006 0.000 1.100 464 I CA 1.139 62.413 61.300 -0.044 0.000 1.374 464 I CB -0.262 37.710 38.000 -0.048 0.000 1.057 464 I HN 0.222 nan 8.210 nan 0.000 0.413 465 Q N -0.257 119.557 119.800 0.023 0.000 2.135 465 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 465 Q C 2.134 178.154 176.000 0.032 0.000 0.981 465 Q CA 1.670 57.495 55.803 0.037 0.000 0.856 465 Q CB -0.195 28.567 28.738 0.040 0.000 0.902 465 Q HN 0.593 nan 8.270 nan 0.000 0.425 466 H N -0.922 118.124 119.070 -0.040 0.000 2.428 466 H HA -0.012 4.546 4.556 0.002 0.000 0.296 466 H C 2.037 177.344 175.328 -0.035 0.000 1.062 466 H CA 1.259 57.282 56.048 -0.042 0.000 1.350 466 H CB -0.360 29.359 29.762 -0.070 0.000 1.403 466 H HN 0.352 nan 8.280 nan 0.000 0.533 467 G N -0.506 108.339 108.800 0.073 0.000 2.421 467 G HA2 -0.266 3.695 3.960 0.002 0.000 0.216 467 G HA3 -0.266 3.695 3.960 0.002 0.000 0.216 467 G C 1.847 176.767 174.900 0.033 0.000 1.171 467 G CA 1.087 46.206 45.100 0.031 0.000 0.775 467 G HN 0.451 nan 8.290 nan 0.000 0.543 468 C N -0.098 119.230 119.300 0.047 0.000 2.429 468 C HA -0.038 4.423 4.460 0.002 0.000 0.277 468 C C 2.784 177.857 174.990 0.139 0.000 1.262 468 C CA 1.154 60.218 59.018 0.078 0.000 1.733 468 C CB -0.838 26.944 27.740 0.070 0.000 2.010 468 C HN 0.633 nan 8.230 nan 0.000 0.483 469 Q N 0.795 120.662 119.800 0.112 0.000 2.050 469 Q HA -0.225 4.117 4.340 0.002 0.000 0.202 469 Q C 1.592 177.518 176.000 -0.123 0.000 0.980 469 Q CA 1.881 57.688 55.803 0.006 0.000 0.840 469 Q CB -0.227 28.396 28.738 -0.191 0.000 0.898 469 Q HN 0.560 nan 8.270 nan 0.000 0.424 470 D N 0.613 120.968 120.400 -0.074 0.000 2.182 470 D HA -0.173 4.468 4.640 0.002 0.000 0.201 470 D C 1.817 178.093 176.300 -0.040 0.000 0.986 470 D CA 1.444 55.403 54.000 -0.069 0.000 0.847 470 D CB -0.213 40.568 40.800 -0.032 0.000 0.942 470 D HN 0.611 nan 8.370 nan 0.000 0.467 471 I N -3.127 117.444 120.570 0.002 0.000 3.578 471 I HA 0.234 4.405 4.170 0.002 0.000 0.295 471 I C 1.109 177.268 176.117 0.069 0.000 1.280 471 I CA 0.760 62.069 61.300 0.017 0.000 1.347 471 I CB 0.235 38.237 38.000 0.003 0.000 1.051 471 I HN 0.021 nan 8.210 nan 0.000 0.460 472 G N 1.592 110.457 108.800 0.108 0.000 2.142 472 G HA2 -0.127 3.834 3.960 0.002 0.000 0.225 472 G HA3 -0.127 3.834 3.960 0.002 0.000 0.225 472 G C 0.134 175.267 174.900 0.389 0.000 1.015 472 G CA -0.009 45.233 45.100 0.237 0.000 0.716 472 G HN 0.970 nan 8.290 nan 0.000 0.508 473 A N -0.591 122.426 122.820 0.329 0.000 2.318 473 A HA 0.840 5.162 4.320 0.002 0.000 0.324 473 A C 0.889 178.393 177.584 -0.133 0.000 1.170 473 A CA -0.281 51.813 52.037 0.095 0.000 0.810 473 A CB 0.862 19.897 19.000 0.059 0.000 1.198 473 A HN 0.315 nan 8.150 nan 0.000 0.484 474 R N 0.556 120.802 120.500 -0.424 0.000 2.310 474 R HA 0.111 4.453 4.340 0.002 0.000 0.202 474 R C 0.086 176.220 176.300 -0.276 0.000 0.933 474 R CA 0.998 56.720 56.100 -0.631 0.000 1.054 474 R CB 0.062 29.961 30.300 -0.669 0.000 0.985 474 R HN 0.871 nan 8.270 nan 0.000 0.489 475 S N -2.605 113.007 115.700 -0.147 0.000 2.587 475 S HA 0.179 4.650 4.470 0.002 0.000 0.269 475 S C 0.392 174.977 174.600 -0.026 0.000 1.154 475 S CA -0.932 57.223 58.200 -0.074 0.000 0.824 475 S CB 0.739 63.900 63.200 -0.067 0.000 1.118 475 S HN -0.008 nan 8.310 nan 0.000 0.462 476 L N 1.343 122.562 121.223 -0.007 0.000 2.201 476 L HA -0.010 4.332 4.340 0.002 0.000 0.212 476 L C 2.831 179.718 176.870 0.028 0.000 1.105 476 L CA 1.483 56.332 54.840 0.016 0.000 0.775 476 L CB -0.501 41.570 42.059 0.020 0.000 0.913 476 L HN 0.889 nan 8.230 nan 0.000 0.440 477 S N -0.301 115.412 115.700 0.021 0.000 2.371 477 S HA -0.116 4.355 4.470 0.002 0.000 0.224 477 S C 1.967 176.592 174.600 0.042 0.000 1.029 477 S CA 1.083 59.304 58.200 0.036 0.000 0.978 477 S CB -0.060 63.154 63.200 0.023 0.000 0.833 477 S HN 0.189 nan 8.310 nan 0.000 0.466 478 V N 2.053 121.978 119.914 0.019 0.000 2.407 478 V HA -0.133 3.988 4.120 0.002 0.000 0.248 478 V C 2.402 178.523 176.094 0.045 0.000 1.055 478 V CA 1.712 64.026 62.300 0.024 0.000 1.049 478 V CB -0.788 31.030 31.823 -0.008 0.000 0.662 478 V HN 0.430 nan 8.190 nan 0.000 0.455 479 L N -0.352 120.895 121.223 0.040 0.000 1.970 479 L HA -0.207 4.135 4.340 0.002 0.000 0.212 479 L C 2.895 179.797 176.870 0.054 0.000 1.071 479 L CA 1.931 56.800 54.840 0.048 0.000 0.751 479 L CB -0.355 41.731 42.059 0.044 0.000 0.889 479 L HN 0.167 nan 8.230 nan 0.000 0.432 480 R N -1.336 119.198 120.500 0.056 0.000 2.127 480 R HA -0.182 4.159 4.340 0.002 0.000 0.238 480 R C 2.513 178.868 176.300 0.091 0.000 1.134 480 R CA 1.459 57.577 56.100 0.030 0.000 0.975 480 R CB -0.441 29.919 30.300 0.099 0.000 0.865 480 R HN 0.348 nan 8.270 nan 0.000 0.447 481 S N 0.524 116.309 115.700 0.141 0.000 2.368 481 S HA -0.098 4.374 4.470 0.002 0.000 0.224 481 S C 1.927 176.615 174.600 0.146 0.000 1.029 481 S CA 1.038 59.343 58.200 0.175 0.000 0.988 481 S CB 0.039 63.308 63.200 0.116 0.000 0.838 481 S HN 0.195 nan 8.310 nan 0.000 0.462 482 M N 0.714 120.375 119.600 0.102 0.000 2.213 482 M HA -0.106 4.375 4.480 0.002 0.000 0.263 482 M C 2.271 178.638 176.300 0.112 0.000 1.062 482 M CA 1.647 57.004 55.300 0.096 0.000 1.105 482 M CB -0.475 32.167 32.600 0.071 0.000 1.385 482 M HN 0.580 nan 8.290 nan 0.000 0.417 483 M N -0.979 118.677 119.600 0.093 0.000 2.193 483 M HA -0.075 4.406 4.480 0.002 0.000 0.265 483 M C 1.703 178.072 176.300 0.114 0.000 1.071 483 M CA 1.806 57.177 55.300 0.118 0.000 1.140 483 M CB -0.996 31.666 32.600 0.103 0.000 1.369 483 M HN 0.072 nan 8.290 nan 0.000 0.423 484 Y N 1.422 121.820 120.300 0.163 0.000 2.274 484 Y HA -0.131 4.420 4.550 0.002 0.000 0.290 484 Y C 2.660 178.627 175.900 0.110 0.000 1.145 484 Y CA 1.279 59.457 58.100 0.130 0.000 1.203 484 Y CB -0.314 38.192 38.460 0.077 0.000 0.984 484 Y HN 0.575 nan 8.280 nan 0.000 0.533 485 S N -1.161 114.688 115.700 0.247 0.000 2.603 485 S HA 0.204 4.675 4.470 0.002 0.000 0.220 485 S C 1.778 176.470 174.600 0.153 0.000 0.967 485 S CA 0.452 58.754 58.200 0.170 0.000 0.920 485 S CB -0.044 63.235 63.200 0.131 0.000 0.773 485 S HN 0.621 nan 8.310 nan 0.000 0.529 486 G N 1.340 110.243 108.800 0.172 0.000 2.176 486 G HA2 -0.350 3.611 3.960 0.002 0.000 0.253 486 G HA3 -0.350 3.611 3.960 0.002 0.000 0.253 486 G C 0.577 175.572 174.900 0.158 0.000 0.979 486 G CA 0.510 45.709 45.100 0.164 0.000 0.641 486 G HN 0.596 nan 8.290 nan 0.000 0.530 487 E N -0.682 119.603 120.200 0.140 0.000 2.072 487 E HA 0.118 4.469 4.350 0.002 0.000 0.190 487 E C 1.291 177.952 176.600 0.103 0.000 0.982 487 E CA 0.137 56.614 56.400 0.128 0.000 0.803 487 E CB -0.029 29.733 29.700 0.103 0.000 0.755 487 E HN 0.464 nan 8.360 nan 0.000 0.453 488 L N 2.090 123.359 121.223 0.078 0.000 2.455 488 L HA 0.160 4.502 4.340 0.002 0.000 0.272 488 L C -0.777 176.054 176.870 -0.064 0.000 1.174 488 L CA 0.531 55.349 54.840 -0.036 0.000 0.869 488 L CB 0.811 42.840 42.059 -0.051 0.000 1.130 488 L HN -0.131 nan 8.230 nan 0.000 0.474 489 K N 3.888 124.161 120.400 -0.213 0.000 2.207 489 K HA 0.671 4.992 4.320 0.002 0.000 0.255 489 K C -1.163 175.237 176.600 -0.333 0.000 0.941 489 K CA -0.134 56.071 56.287 -0.137 0.000 0.825 489 K CB 1.262 33.695 32.500 -0.111 0.000 1.119 489 K HN 0.308 nan 8.250 nan 0.000 0.430 490 F N 0.073 119.999 119.950 -0.039 0.000 2.654 490 F HA 0.590 5.118 4.527 0.002 0.000 0.334 490 F C -0.270 175.515 175.800 -0.025 0.000 1.078 490 F CA -0.934 57.065 58.000 -0.002 0.000 0.986 490 F CB 1.743 40.699 39.000 -0.073 0.000 1.362 490 F HN 0.299 nan 8.300 nan 0.000 0.498 491 E N 0.925 121.276 120.200 0.251 0.000 2.287 491 E HA 0.265 4.616 4.350 0.002 0.000 0.274 491 E C -1.375 175.314 176.600 0.147 0.000 0.896 491 E CA -0.747 55.728 56.400 0.124 0.000 0.788 491 E CB 1.640 31.387 29.700 0.077 0.000 1.244 491 E HN 0.485 nan 8.360 nan 0.000 0.408 492 K N 3.199 123.636 120.400 0.062 0.000 2.270 492 K HA 0.375 4.696 4.320 0.002 0.000 0.276 492 K C -0.453 176.179 176.600 0.053 0.000 1.023 492 K CA -0.350 55.971 56.287 0.056 0.000 0.955 492 K CB 0.646 33.127 32.500 -0.031 0.000 0.975 492 K HN 0.474 nan 8.250 nan 0.000 0.471 493 R N 1.246 121.784 120.500 0.064 0.000 2.540 493 R HA 0.187 4.529 4.340 0.002 0.000 0.287 493 R C -0.266 176.049 176.300 0.024 0.000 0.980 493 R CA -0.723 55.401 56.100 0.040 0.000 0.966 493 R CB 1.531 31.855 30.300 0.041 0.000 1.106 493 R HN 0.752 nan 8.270 nan 0.000 0.480 494 T N -0.493 114.070 114.554 0.015 0.000 2.898 494 T HA 0.091 4.443 4.350 0.002 0.000 0.301 494 T C 0.961 175.668 174.700 0.012 0.000 1.049 494 T CA -0.652 61.453 62.100 0.009 0.000 1.095 494 T CB 0.519 69.390 68.868 0.006 0.000 0.976 494 T HN 0.373 nan 8.240 nan 0.000 0.539 495 M N 2.653 122.259 119.600 0.009 0.000 2.834 495 M HA 0.093 4.574 4.480 0.002 0.000 0.208 495 M C 0.842 177.148 176.300 0.011 0.000 1.062 495 M CA 0.359 55.666 55.300 0.011 0.000 1.049 495 M CB -1.183 31.422 32.600 0.007 0.000 1.768 495 M HN 0.805 nan 8.290 nan 0.000 0.506 496 S N -1.433 114.273 115.700 0.011 0.000 2.407 496 S HA 0.698 5.169 4.470 0.002 0.000 0.166 496 S C 0.210 174.817 174.600 0.011 0.000 1.445 496 S CA -0.794 57.412 58.200 0.010 0.000 1.260 496 S CB -0.024 63.181 63.200 0.007 0.000 1.401 496 S HN 0.407 nan 8.310 nan 0.000 0.379 497 A N 1.229 124.057 122.820 0.014 0.000 2.616 497 A HA 0.108 4.429 4.320 0.002 0.000 0.242 497 A C 0.830 178.421 177.584 0.011 0.000 0.987 497 A CA 0.679 52.724 52.037 0.014 0.000 0.800 497 A CB -0.101 18.909 19.000 0.016 0.000 0.883 497 A HN 0.782 nan 8.150 nan 0.000 0.496 498 Q N 0.915 120.720 119.800 0.009 0.000 1.985 498 Q HA 0.317 4.658 4.340 0.002 0.000 0.199 498 Q C -0.531 175.473 176.000 0.006 0.000 0.776 498 Q CA -0.152 55.655 55.803 0.007 0.000 0.988 498 Q CB 0.383 29.125 28.738 0.007 0.000 1.224 498 Q HN 0.794 nan 8.270 nan 0.000 0.432 499 I N 0.000 120.574 120.570 0.006 0.000 2.984 499 I HA 0.000 4.171 4.170 0.002 0.000 0.288 499 I CA 0.000 61.303 61.300 0.004 0.000 1.566 499 I CB 0.000 38.003 38.000 0.005 0.000 1.214 499 I HN 0.000 nan 8.210 nan 0.000 0.494